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

C23H26ClN5O4S — CID 66786617

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

N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 66786617) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 66786617
• Molecular Formula: C23H26ClN5O4S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CN1CCc2nc(C(=O)N[C@H]3C[C@H](O)[C@H](O)CC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
• InChI: InChI=1S/C23H26ClN5O4S/c1-29-5-4-14-20(10-29)34-23(28-14)22(33)27-16-9-19(31)18(30)8-15(16)26-21(32)17-7-11-6-12(24)2-3-13(11)25-17/h2-3,6-7,15-16,18-19,25,30-31H,4-5,8-10H2,1H3,(H,26,32)(H,27,33)/t15?,16-,18+,19-/m0/s1
• InChIKey: XICSBSRUBRGCOY-ATQPIAHYSA-N
• XLogP: 1.68
• TPSA: 130.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 66786617) is N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@H]3C[C@H](O)[C@H](O)CC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.

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

The InChIKey is XICSBSRUBRGCOY-ATQPIAHYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-29-5-4-14-20(10-29)34-23(28-14)22(33)27-16-9-19(31)18(30)8-15(16)26-21(32)17-7-11-6-12(24)2-3-13(11)25-17/h2-3,6-7,15-16,18-19,25,30-31H,4-5,8-10H2,1H3,(H,26,32)(H,27,33)/t15?,16-,18+,19-/m0/s1.

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

N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 1.68, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 66786617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).