N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane

C26H28ClN5O3S2 — CID 171096222

About N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane

N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane (PubChem CID 171096222) has the molecular formula C26H28ClN5O3S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane.

Molecular Properties

• Compound Name: N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane
• PubChem CID: 171096222
• Molecular Formula: C26H28ClN5O3S2
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.13
• IUPAC Name: N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane
• SMILES: CC.O=C(Nc1ccc(C(=O)N2CC(O)C2)c(Cl)c1)c1snc(-c2cccc3nccn23)c1C1CC1.S
• InChI: InChI=1S/C24H20ClN5O3S.C2H6.H2S/c25-17-10-14(6-7-16(17)24(33)29-11-15(31)12-29)27-23(32)22-20(13-4-5-13)21(28-34-22)18-2-1-3-19-26-8-9-30(18)19;1-2;/h1-3,6-10,13,15,31H,4-5,11-12H2,(H,27,32);1-2H3;1H2
• InChIKey: SMSUBZPKGGVRTH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane?

The IUPAC name of N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane (CID 171096222) is N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane.

What is the SMILES notation for N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane?

The canonical SMILES for N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane is CC.O=C(Nc1ccc(C(=O)N2CC(O)C2)c(Cl)c1)c1snc(-c2cccc3nccn23)c1C1CC1.S.

What is the InChIKey of N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane?

The InChIKey is SMSUBZPKGGVRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3S.C2H6.H2S/c25-17-10-14(6-7-16(17)24(33)29-11-15(31)12-29)27-23(32)22-20(13-4-5-13)21(28-34-22)18-2-1-3-19-26-8-9-30(18)19;1-2;/h1-3,6-10,13,15,31H,4-5,11-12H2,(H,27,32);1-2H3;1H2.

What are the key properties of N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane?

N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane has a molecular weight of 558.13 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane is sourced from PubChem (CID 171096222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).