N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

C24H25N5O3S2 — CID 134517695

IUPACN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)C[C@H]1C#N
InChIInChI=1S/C24H25N5O3S2/c1-4-20(30)29-8-7-28(13-17(29)11-25)23(32)18-10-19(15(3)9-14(18)2)33-21-12-26-24(34-21)27-22(31)16-5-6-16/h4,9-10,12,16-17H,1,5-8,13H2,2-3H3,(H,26,27,31)/t17-/m1/s1
InChIKeyCYRBZRRQININLR-QGZVFWFLSA-N
MW495.63 g/mol
LogP3.62
Rot. Bonds6

About N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 134517695) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID134517695
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC NameN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)C[C@H]1C#N
InChIInChI=1S/C24H25N5O3S2/c1-4-20(30)29-8-7-28(13-17(29)11-25)23(32)18-10-19(15(3)9-14(18)2)33-21-12-26-24(34-21)27-22(31)16-5-6-16/h4,9-10,12,16-17H,1,5-8,13H2,2-3H3,(H,26,27,31)/t17-/m1/s1
InChIKeyCYRBZRRQININLR-QGZVFWFLSA-N
XLogP3.62
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 134517695) is N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)C[C@H]1C#N.
What is the InChIKey of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is CYRBZRRQININLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-4-20(30)29-8-7-28(13-17(29)11-25)23(32)18-10-19(15(3)9-14(18)2)33-21-12-26-24(34-21)27-22(31)16-5-6-16/h4,9-10,12,16-17H,1,5-8,13H2,2-3H3,(H,26,27,31)/t17-/m1/s1.
What are the key properties of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 495.63 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134517695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).