N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 159178978) has the molecular formula C75H82F3N15O7S6 and a molecular weight of 1554.97 g/mol. Its IUPAC name is N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID	159178978
Molecular Formula	C75H82F3N15O7S6
Molecular Weight	1554.97 g/mol
Exact Mass	1553.48
IUPAC Name	N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILES	C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cccnc4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C)nc4)s3)C2)cc1.C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C(F)(F)F)c1
InChI	InChI=1S/C27H31F3N4O3S2.C24H26N6O2S2.C24H25N5O2S2/c1-5-22(35)33-17-9-10-20(19(12-17)27(28,29)30)36-18-8-6-7-16(11-18)34-25-32-14-24(39-25)38-15-23-31-13-21(37-23)26(2,3)4;1-3-21(31)28-19-8-6-18(7-9-19)23(32)30-10-4-5-20(14-30)29-24-27-13-22(34-24)33-15-17-11-25-16(2)26-12-17;1-2-21(30)27-19-9-7-18(8-10-19)23(31)29-12-4-6-20(15-29)28-24-26-14-22(33-24)32-16-17-5-3-11-25-13-17/h5,9-10,12-14,16,18H,1,6-8,11,15H2,2-4H3,(H,32,34)(H,33,35);3,6-9,11-13,20H,1,4-5,10,14-15H2,2H3,(H,27,29)(H,28,31);2-3,5,7-11,13-14,20H,1,4,6,12,15-16H2,(H,26,28)(H,27,30)/t16-,18-;2*20-/m111/s1
InChIKey	KMQILVXVTWTTQA-DOMPDCBPSA-N
XLogP	16.71
TPSA	276.61 Å²
H-Bond Donors	6
H-Bond Acceptors	23
Rotatable Bonds	25
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1554.97
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 159178978) is N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cccnc4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C)nc4)s3)C2)cc1.C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is KMQILVXVTWTTQA-DOMPDCBPSA-N. The full InChI is InChI=1S/C27H31F3N4O3S2.C24H26N6O2S2.C24H25N5O2S2/c1-5-22(35)33-17-9-10-20(19(12-17)27(28,29)30)36-18-8-6-7-16(11-18)34-25-32-14-24(39-25)38-15-23-31-13-21(37-23)26(2,3)4;1-3-21(31)28-19-8-6-18(7-9-19)23(32)30-10-4-5-20(14-30)29-24-27-13-22(34-24)33-15-17-11-25-16(2)26-12-17;1-2-21(30)27-19-9-7-18(8-10-19)23(31)29-12-4-6-20(15-29)28-24-26-14-22(33-24)32-16-17-5-3-11-25-13-17/h5,9-10,12-14,16,18H,1,6-8,11,15H2,2-4H3,(H,32,34)(H,33,35);3,6-9,11-13,20H,1,4-5,10,14-15H2,2H3,(H,27,29)(H,28,31);2-3,5,7-11,13-14,20H,1,4,6,12,15-16H2,(H,26,28)(H,27,30)/t16-,18-;2*20-/m111/s1.

What are the key properties of N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

Where does this data come from?

All data for N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 159178978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).