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

C27H33N7O4S2 — CID 134517414

IUPAC1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]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)CC1
InChIInChI=1S/C27H33N7O4S2/c1-6-23(35)32-8-10-33(11-9-32)26(37)20-14-22(18(2)13-21(20)38-5)39-24-16-28-27(40-24)30-25(36)19-15-29-34(17-19)12-7-31(3)4/h6,13-17H,1,7-12H2,2-5H3,(H,28,30,36)
InChIKeyAJPQBQFAMSEUAN-UHFFFAOYSA-N
MW583.74 g/mol
LogP3.09
Rot. Bonds10

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

1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide (PubChem CID 134517414) has the molecular formula C27H33N7O4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide
PubChem CID134517414
Molecular FormulaC27H33N7O4S2
Molecular Weight583.74 g/mol
Exact Mass583.20
IUPAC Name1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]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)CC1
InChIInChI=1S/C27H33N7O4S2/c1-6-23(35)32-8-10-33(11-9-32)26(37)20-14-22(18(2)13-21(20)38-5)39-24-16-28-27(40-24)30-25(36)19-15-29-34(17-19)12-7-31(3)4/h6,13-17H,1,7-12H2,2-5H3,(H,28,30,36)
InChIKeyAJPQBQFAMSEUAN-UHFFFAOYSA-N
XLogP3.09
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.74
LogP ≤ 53.09
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-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide (CID 134517414) is 1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]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)CC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The InChIKey is AJPQBQFAMSEUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S2/c1-6-23(35)32-8-10-33(11-9-32)26(37)20-14-22(18(2)13-21(20)38-5)39-24-16-28-27(40-24)30-25(36)19-15-29-34(17-19)12-7-31(3)4/h6,13-17H,1,7-12H2,2-5H3,(H,28,30,36).
What are the key properties of 1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
1-[2-(dimethylamino)ethyl]-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide has a molecular weight of 583.74 g/mol, XLogP of 3.09, 10 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-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 134517414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).