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

C24H25N5O2S2 — CID 146646161

IUPACN-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ccccn4)s3)C2)cc1
InChIInChI=1S/C24H25N5O2S2/c1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30)
InChIKeyNBRFXZJIFIXQNC-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.67
Rot. Bonds8

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

N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 146646161) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID146646161
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC NameN-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ccccn4)s3)C2)cc1
InChIInChI=1S/C24H25N5O2S2/c1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30)
InChIKeyNBRFXZJIFIXQNC-UHFFFAOYSA-N
XLogP4.67
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 146646161) is N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ccccn4)s3)C2)cc1.
What is the InChIKey of N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is NBRFXZJIFIXQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30).
What are the key properties of N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 479.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146646161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).