N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide

C33H38N6O3S2 — CID 43821695

About N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide

N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide (PubChem CID 43821695) has the molecular formula C33H38N6O3S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide
• PubChem CID: 43821695
• Molecular Formula: C33H38N6O3S2
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.24
• IUPAC Name: N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide
• SMILES: COc1ccc(-c2csc(CN(C(=O)CSc3nc(C)cc(C)n3)C3(C(=O)Nc4ccc(N(C)C)cc4)CCCC3)n2)cc1
• InChI: InChI=1S/C33H38N6O3S2/c1-22-18-23(2)35-32(34-22)44-21-30(40)39(19-29-37-28(20-43-29)24-8-14-27(42-5)15-9-24)33(16-6-7-17-33)31(41)36-25-10-12-26(13-11-25)38(3)4/h8-15,18,20H,6-7,16-17,19,21H2,1-5H3,(H,36,41)
• InChIKey: VQJRTPPIBWVHCV-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide (CID 43821695) is N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide is COc1ccc(-c2csc(CN(C(=O)CSc3nc(C)cc(C)n3)C3(C(=O)Nc4ccc(N(C)C)cc4)CCCC3)n2)cc1.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide?

The InChIKey is VQJRTPPIBWVHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3S2/c1-22-18-23(2)35-32(34-22)44-21-30(40)39(19-29-37-28(20-43-29)24-8-14-27(42-5)15-9-24)33(16-6-7-17-33)31(41)36-25-10-12-26(13-11-25)38(3)4/h8-15,18,20H,6-7,16-17,19,21H2,1-5H3,(H,36,41).

What are the key properties of N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide?

N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide has a molecular weight of 630.84 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 43821695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).