N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide

C31H29N5O2S — CID 58707153

IUPACN-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1ncc(-c2cccc(Nc3cc(C)ccn3)n2)s1
InChIInChI=1S/C31H29N5O2S/c1-21-15-16-32-30(17-21)36-29-10-6-9-26(35-29)28-19-33-31(39-28)27(34-22(2)37)18-23-11-13-25(14-12-23)38-20-24-7-4-3-5-8-24/h3-17,19,27H,18,20H2,1-2H3,(H,34,37)(H,32,35,36)/t27-/m0/s1
InChIKeyVABZUAAKABTZSY-MHZLTWQESA-N
MW535.67 g/mol
LogP6.65
Rot. Bonds10

About N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide

N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide (PubChem CID 58707153) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide
PubChem CID58707153
Molecular FormulaC31H29N5O2S
Molecular Weight535.67 g/mol
Exact Mass535.20
IUPAC NameN-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1ncc(-c2cccc(Nc3cc(C)ccn3)n2)s1
InChIInChI=1S/C31H29N5O2S/c1-21-15-16-32-30(17-21)36-29-10-6-9-26(35-29)28-19-33-31(39-28)27(34-22(2)37)18-23-11-13-25(14-12-23)38-20-24-7-4-3-5-8-24/h3-17,19,27H,18,20H2,1-2H3,(H,34,37)(H,32,35,36)/t27-/m0/s1
InChIKeyVABZUAAKABTZSY-MHZLTWQESA-N
XLogP6.65
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide (CID 58707153) is N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide is CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1ncc(-c2cccc(Nc3cc(C)ccn3)n2)s1.
What is the InChIKey of N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide?
The InChIKey is VABZUAAKABTZSY-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29N5O2S/c1-21-15-16-32-30(17-21)36-29-10-6-9-26(35-29)28-19-33-31(39-28)27(34-22(2)37)18-23-11-13-25(14-12-23)38-20-24-7-4-3-5-8-24/h3-17,19,27H,18,20H2,1-2H3,(H,34,37)(H,32,35,36)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide?
N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide has a molecular weight of 535.67 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 58707153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).