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

C28H32ClN5O3S — CID 58208873

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

N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58208873) has the molecular formula C28H32ClN5O3S and a molecular weight of 554.12 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 58208873
• Molecular Formula: C28H32ClN5O3S
• Molecular Weight: 554.12 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-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](C(=O)CC4CC4)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
• InChI: InChI=1S/C28H32ClN5O3S/c1-34-9-8-21-25(14-34)38-28(33-21)27(37)32-22-12-16(24(35)10-15-2-3-15)4-6-20(22)31-26(36)23-13-17-11-18(29)5-7-19(17)30-23/h5,7,11,13,15-16,20,22,30H,2-4,6,8-10,12,14H2,1H3,(H,31,36)(H,32,37)/t16-,20?,22+/m0/s1
• InChIKey: NSLHUGFJHAAPID-XAYSJMGHSA-N
• XLogP: 4.33
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.12
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58208873) is N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-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](C(=O)CC4CC4)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.

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

The InChIKey is NSLHUGFJHAAPID-XAYSJMGHSA-N. The full InChI is InChI=1S/C28H32ClN5O3S/c1-34-9-8-21-25(14-34)38-28(33-21)27(37)32-22-12-16(24(35)10-15-2-3-15)4-6-20(22)31-26(36)23-13-17-11-18(29)5-7-19(17)30-23/h5,7,11,13,15-16,20,22,30H,2-4,6,8-10,12,14H2,1H3,(H,31,36)(H,32,37)/t16-,20?,22+/m0/s1.

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

N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 554.12 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58208873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).