1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide

C29H37N7O4S2 — CID 134517694

IUPAC1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnn(CCN(C)C)c4)s3)c(C)cc2OC)C[C@H]1CC
InChIInChI=1S/C29H37N7O4S2/c1-7-21-18-34(10-12-36(21)25(37)8-2)28(39)22-14-24(19(3)13-23(22)40-6)41-26-16-30-29(42-26)32-27(38)20-15-31-35(17-20)11-9-33(4)5/h8,13-17,21H,2,7,9-12,18H2,1,3-6H3,(H,30,32,38)/t21-/m1/s1
InChIKeyNCPMLRIOCUXUGG-OAQYLSRUSA-N
MW611.79 g/mol
LogP3.87
Rot. Bonds11

About 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide

1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide (PubChem CID 134517694) has the molecular formula C29H37N7O4S2 and a molecular weight of 611.79 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide
PubChem CID134517694
Molecular FormulaC29H37N7O4S2
Molecular Weight611.79 g/mol
Exact Mass611.23
IUPAC Name1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnn(CCN(C)C)c4)s3)c(C)cc2OC)C[C@H]1CC
InChIInChI=1S/C29H37N7O4S2/c1-7-21-18-34(10-12-36(21)25(37)8-2)28(39)22-14-24(19(3)13-23(22)40-6)41-26-16-30-29(42-26)32-27(38)20-15-31-35(17-20)11-9-33(4)5/h8,13-17,21H,2,7,9-12,18H2,1,3-6H3,(H,30,32,38)/t21-/m1/s1
InChIKeyNCPMLRIOCUXUGG-OAQYLSRUSA-N
XLogP3.87
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide (CID 134517694) is 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnn(CCN(C)C)c4)s3)c(C)cc2OC)C[C@H]1CC.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The InChIKey is NCPMLRIOCUXUGG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37N7O4S2/c1-7-21-18-34(10-12-36(21)25(37)8-2)28(39)22-14-24(19(3)13-23(22)40-6)41-26-16-30-29(42-26)32-27(38)20-15-31-35(17-20)11-9-33(4)5/h8,13-17,21H,2,7,9-12,18H2,1,3-6H3,(H,30,32,38)/t21-/m1/s1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide has a molecular weight of 611.79 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 134517694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).