N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C21H22ClN5O3S — CID 59677067

About N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 59677067) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 59677067
• Molecular Formula: C21H22ClN5O3S
• Molecular Weight: 459.96 g/mol
• Exact Mass: 459.11
• IUPAC Name: N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CN1CCc2nc(C(=O)N[C@@H]3COC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
• InChI: InChI=1S/C21H22ClN5O3S/c1-27-5-4-14-18(8-27)31-21(26-14)20(29)25-17-10-30-9-16(17)24-19(28)15-7-11-6-12(22)2-3-13(11)23-15/h2-3,6-7,16-17,23H,4-5,8-10H2,1H3,(H,24,28)(H,25,29)/t16-,17-/m1/s1
• InChIKey: ZEYNPGKHJUIHLR-IAGOWNOFSA-N
• XLogP: 2.19
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.96
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 59677067) is N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@@H]3COC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.

What is the InChIKey of N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is ZEYNPGKHJUIHLR-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-27-5-4-14-18(8-27)31-21(26-14)20(29)25-17-10-30-9-16(17)24-19(28)15-7-11-6-12(22)2-3-13(11)23-15/h2-3,6-7,16-17,23H,4-5,8-10H2,1H3,(H,24,28)(H,25,29)/t16-,17-/m1/s1.

What are the key properties of N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 59677067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).