N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C23H24N6O2S2 — CID 137358382

IUPACN-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cncnc4)s3)C2)cc1
InChIInChI=1S/C23H24N6O2S2/c1-2-20(30)27-18-7-5-17(6-8-18)22(31)29-9-3-4-19(13-29)28-23-26-12-21(33-23)32-14-16-10-24-15-25-11-16/h2,5-8,10-12,15,19H,1,3-4,9,13-14H2,(H,26,28)(H,27,30)/t19-/m1/s1
InChIKeyXUDADWUSJUXKJW-LJQANCHMSA-N
MW480.62 g/mol
LogP4.07
Rot. Bonds8

About N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 137358382) has the molecular formula C23H24N6O2S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID137358382
Molecular FormulaC23H24N6O2S2
Molecular Weight480.62 g/mol
Exact Mass480.14
IUPAC NameN-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cncnc4)s3)C2)cc1
InChIInChI=1S/C23H24N6O2S2/c1-2-20(30)27-18-7-5-17(6-8-18)22(31)29-9-3-4-19(13-29)28-23-26-12-21(33-23)32-14-16-10-24-15-25-11-16/h2,5-8,10-12,15,19H,1,3-4,9,13-14H2,(H,26,28)(H,27,30)/t19-/m1/s1
InChIKeyXUDADWUSJUXKJW-LJQANCHMSA-N
XLogP4.07
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 137358382) is N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-(pyrimidin-5-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(SCc4cncnc4)s3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is XUDADWUSJUXKJW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N6O2S2/c1-2-20(30)27-18-7-5-17(6-8-18)22(31)29-9-3-4-19(13-29)28-23-26-12-21(33-23)32-14-16-10-24-15-25-11-16/h2,5-8,10-12,15,19H,1,3-4,9,13-14H2,(H,26,28)(H,27,30)/t19-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 480.62 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 137358382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).