N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide

C30H32N6O4S2 — CID 134517700

About N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide

N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide (PubChem CID 134517700) has the molecular formula C30H32N6O4S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide
• PubChem CID: 134517700
• Molecular Formula: C30H32N6O4S2
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.19
• IUPAC Name: N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)C[C@H]1C#N
• InChI: InChI=1S/C30H32N6O4S2/c1-6-26(37)36-11-10-35(18-22(36)15-31)29(39)23-14-25(19(2)12-24(23)40-5)41-27-16-32-30(42-27)33-28(38)21-9-7-8-20(13-21)17-34(3)4/h6-9,12-14,16,22H,1,10-11,17-18H2,2-5H3,(H,32,33,38)/t22-/m1/s1
• InChIKey: XWYVWAHRNFTGGQ-JOCHJYFZSA-N
• XLogP: 4.29
• TPSA: 118.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide?

The IUPAC name of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide (CID 134517700) is N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide.

What is the SMILES notation for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide?

The canonical SMILES for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)C[C@H]1C#N.

What is the InChIKey of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide?

The InChIKey is XWYVWAHRNFTGGQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32N6O4S2/c1-6-26(37)36-11-10-35(18-22(36)15-31)29(39)23-14-25(19(2)12-24(23)40-5)41-27-16-32-30(42-27)33-28(38)21-9-7-8-20(13-21)17-34(3)4/h6-9,12-14,16,22H,1,10-11,17-18H2,2-5H3,(H,32,33,38)/t22-/m1/s1.

What are the key properties of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide?

N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide has a molecular weight of 604.76 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide is sourced from PubChem (CID 134517700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).