tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

C28H28ClN5O5S2 — CID 121445780

IUPACtert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCc1nc(NC(=O)CNC(=O)OC(C)(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C28H28ClN5O5S2/c1-17-24(40-26(32-17)33-23(35)16-31-27(36)39-28(2,3)4)20-14-22(25(29)30-15-20)34-41(37,38)21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-15,34H,16H2,1-4H3,(H,31,36)(H,32,33,35)
InChIKeyFNYISQLNYQOYHL-UHFFFAOYSA-N
MW614.15 g/mol
LogP6.10
Rot. Bonds8

About tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 121445780) has the molecular formula C28H28ClN5O5S2 and a molecular weight of 614.15 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID121445780
Molecular FormulaC28H28ClN5O5S2
Molecular Weight614.15 g/mol
Exact Mass613.12
IUPAC Nametert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCc1nc(NC(=O)CNC(=O)OC(C)(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C28H28ClN5O5S2/c1-17-24(40-26(32-17)33-23(35)16-31-27(36)39-28(2,3)4)20-14-22(25(29)30-15-20)34-41(37,38)21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-15,34H,16H2,1-4H3,(H,31,36)(H,32,33,35)
InChIKeyFNYISQLNYQOYHL-UHFFFAOYSA-N
XLogP6.10
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]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-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 121445780) is tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is Cc1nc(NC(=O)CNC(=O)OC(C)(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is FNYISQLNYQOYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5S2/c1-17-24(40-26(32-17)33-23(35)16-31-27(36)39-28(2,3)4)20-14-22(25(29)30-15-20)34-41(37,38)21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-15,34H,16H2,1-4H3,(H,31,36)(H,32,33,35).
What are the key properties of tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 614.15 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 121445780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).