(3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide

C28H29ClFN5O4S — CID 137440087

About (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide

(3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide (PubChem CID 137440087) has the molecular formula C28H29ClFN5O4S and a molecular weight of 586.09 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide
• PubChem CID: 137440087
• Molecular Formula: C28H29ClFN5O4S
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.16
• IUPAC Name: (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCS(=O)(=O)N1c1ncccn1)c1cccc(F)c1
• InChI: InChI=1S/C28H29ClFN5O4S/c29-23-13-5-4-12-22(23)25(26(36)33-20-9-2-1-3-10-20)34(21-11-6-8-19(30)18-21)27(37)24-14-17-40(38,39)35(24)28-31-15-7-16-32-28/h4-8,11-13,15-16,18,20,24-25H,1-3,9-10,14,17H2,(H,33,36)/t24-,25-/m0/s1
• InChIKey: FIUDGZSSSGACFZ-DQEYMECFSA-N
• XLogP: 4.40
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide (CID 137440087) is (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide is O=C(NC1CCCCC1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCS(=O)(=O)N1c1ncccn1)c1cccc(F)c1.

What is the InChIKey of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide?

The InChIKey is FIUDGZSSSGACFZ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H29ClFN5O4S/c29-23-13-5-4-12-22(23)25(26(36)33-20-9-2-1-3-10-20)34(21-11-6-8-19(30)18-21)27(37)24-14-17-40(38,39)35(24)28-31-15-7-16-32-28/h4-8,11-13,15-16,18,20,24-25H,1-3,9-10,14,17H2,(H,33,36)/t24-,25-/m0/s1.

What are the key properties of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide?

(3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide has a molecular weight of 586.09 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 137440087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).