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

C24H24ClN5O5S — CID 58822225

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

N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58822225) has the molecular formula C24H24ClN5O5S and a molecular weight of 530.01 g/mol. Its IUPAC name is N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 58822225
• Molecular Formula: C24H24ClN5O5S
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CN1CCc2nc(C(=O)N[C@@H]3CC4OC(=O)OC4C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
• InChI: InChI=1S/C24H24ClN5O5S/c1-30-5-4-14-20(10-30)36-23(29-14)22(32)28-16-9-19-18(34-24(33)35-19)8-15(16)27-21(31)17-7-11-6-12(25)2-3-13(11)26-17/h2-3,6-7,15-16,18-19,26H,4-5,8-10H2,1H3,(H,27,31)(H,28,32)/t15-,16+,18?,19?/m0/s1
• InChIKey: RNVPKGWYSWCFBR-HEZAVNPASA-N
• XLogP: 2.86
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58822225) is N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@@H]3CC4OC(=O)OC4C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.

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

The InChIKey is RNVPKGWYSWCFBR-HEZAVNPASA-N. The full InChI is InChI=1S/C24H24ClN5O5S/c1-30-5-4-14-20(10-30)36-23(29-14)22(32)28-16-9-19-18(34-24(33)35-19)8-15(16)27-21(31)17-7-11-6-12(25)2-3-13(11)26-17/h2-3,6-7,15-16,18-19,26H,4-5,8-10H2,1H3,(H,27,31)(H,28,32)/t15-,16+,18?,19?/m0/s1.

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

N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 530.01 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,6S)-6-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58822225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).