(3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

About (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

(3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 130469124) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name	(3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID	130469124
Molecular Formula	C32H33FN4O4S
Molecular Weight	588.71 g/mol
Exact Mass	588.22
IUPAC Name	(3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILES	C#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCCC3)c3ccccc3C)CCS2(=O)=O)c1
InChI	InChI=1S/C32H33FN4O4S/c1-3-23-16-18-34-29(20-23)37-28(17-19-42(37,40)41)32(39)36(26-14-9-11-24(33)21-26)30(27-15-8-7-10-22(27)2)31(38)35-25-12-5-4-6-13-25/h1,7-11,14-16,18,20-21,25,28,30H,4-6,12-13,17,19H2,2H3,(H,35,38)/t28-,30?/m0/s1
InChIKey	JBFRUDKGRCCAJT-MBCWZBCWSA-N
XLogP	4.64
TPSA	99.68 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 130469124) is (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is C#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCCC3)c3ccccc3C)CCS2(=O)=O)c1.

What is the InChIKey of (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The InChIKey is JBFRUDKGRCCAJT-MBCWZBCWSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-3-23-16-18-34-29(20-23)37-28(17-19-42(37,40)41)32(39)36(26-14-9-11-24(33)21-26)30(27-15-8-7-10-22(27)2)31(38)35-25-12-5-4-6-13-25/h1,7-11,14-16,18,20-21,25,28,30H,4-6,12-13,17,19H2,2H3,(H,35,38)/t28-,30?/m0/s1.

What are the key properties of (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

(3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2-(4-ethynyl-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 130469124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).