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

C34H35N5O3S — CID 58706635

IUPACtert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCc1ccnc(Nc2cccc(-c3cnc([C@H](Cc4ccc(OCc5ccccc5)cc4)NC(=O)OC(C)(C)C)s3)n2)c1
InChIInChI=1S/C34H35N5O3S/c1-23-17-18-35-31(19-23)39-30-12-8-11-27(37-30)29-21-36-32(43-29)28(38-33(40)42-34(2,3)4)20-24-13-15-26(16-14-24)41-22-25-9-6-5-7-10-25/h5-19,21,28H,20,22H2,1-4H3,(H,38,40)(H,35,37,39)/t28-/m0/s1
InChIKeyWIOFXMHRUHJGEQ-NDEPHWFRSA-N
MW593.75 g/mol
LogP8.04
Rot. Bonds10

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

tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 58706635) has the molecular formula C34H35N5O3S and a molecular weight of 593.75 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID58706635
Molecular FormulaC34H35N5O3S
Molecular Weight593.75 g/mol
Exact Mass593.25
IUPAC Nametert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCc1ccnc(Nc2cccc(-c3cnc([C@H](Cc4ccc(OCc5ccccc5)cc4)NC(=O)OC(C)(C)C)s3)n2)c1
InChIInChI=1S/C34H35N5O3S/c1-23-17-18-35-31(19-23)39-30-12-8-11-27(37-30)29-21-36-32(43-29)28(38-33(40)42-34(2,3)4)20-24-13-15-26(16-14-24)41-22-25-9-6-5-7-10-25/h5-19,21,28H,20,22H2,1-4H3,(H,38,40)(H,35,37,39)/t28-/m0/s1
InChIKeyWIOFXMHRUHJGEQ-NDEPHWFRSA-N
XLogP8.04
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate (CID 58706635) is tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate is Cc1ccnc(Nc2cccc(-c3cnc([C@H](Cc4ccc(OCc5ccccc5)cc4)NC(=O)OC(C)(C)C)s3)n2)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is WIOFXMHRUHJGEQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35N5O3S/c1-23-17-18-35-31(19-23)39-30-12-8-11-27(37-30)29-21-36-32(43-29)28(38-33(40)42-34(2,3)4)20-24-13-15-26(16-14-24)41-22-25-9-6-5-7-10-25/h5-19,21,28H,20,22H2,1-4H3,(H,38,40)(H,35,37,39)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 593.75 g/mol, XLogP of 8.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 58706635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).