N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide

C30H36N4O3S — CID 121336067

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 121336067) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
• PubChem CID: 121336067
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
• SMILES: CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4cc(OCC5CC5)ccc4C3)cc2)s1
• InChI: InChI=1S/C30H36N4O3S/c1-4-27(35)33-30-32-20(3)28(38-30)29(36)31-19(2)23-9-7-21(8-10-23)16-34-14-13-24-15-26(12-11-25(24)17-34)37-18-22-5-6-22/h7-12,15,19,22H,4-6,13-14,16-18H2,1-3H3,(H,31,36)(H,32,33,35)/t19-/m0/s1
• InChIKey: CWRYWYMKTVSSOV-IBGZPJMESA-N
• XLogP: 5.64
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (CID 121336067) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4cc(OCC5CC5)ccc4C3)cc2)s1.

What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?

The InChIKey is CWRYWYMKTVSSOV-IBGZPJMESA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-4-27(35)33-30-32-20(3)28(38-30)29(36)31-19(2)23-9-7-21(8-10-23)16-34-14-13-24-15-26(12-11-25(24)17-34)37-18-22-5-6-22/h7-12,15,19,22H,4-6,13-14,16-18H2,1-3H3,(H,31,36)(H,32,33,35)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 532.71 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).