N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

C23H26N4O3S2 — CID 134517573

IUPACN-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)CC1
InChIInChI=1S/C23H26N4O3S2/c1-4-19(28)26-7-9-27(10-8-26)22(30)17-12-18(15(3)11-14(17)2)31-20-13-24-23(32-20)25-21(29)16-5-6-16/h4,11-13,16H,1,5-10H2,2-3H3,(H,24,25,29)
InChIKeyFTVAMBICGBZUSH-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.73
Rot. Bonds6

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

N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 134517573) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID134517573
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)CC1
InChIInChI=1S/C23H26N4O3S2/c1-4-19(28)26-7-9-27(10-8-26)22(30)17-12-18(15(3)11-14(17)2)31-20-13-24-23(32-20)25-21(29)16-5-6-16/h4,11-13,16H,1,5-10H2,2-3H3,(H,24,25,29)
InChIKeyFTVAMBICGBZUSH-UHFFFAOYSA-N
XLogP3.73
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 134517573) is N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)CC1.
What is the InChIKey of N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is FTVAMBICGBZUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-4-19(28)26-7-9-27(10-8-26)22(30)17-12-18(15(3)11-14(17)2)31-20-13-24-23(32-20)25-21(29)16-5-6-16/h4,11-13,16H,1,5-10H2,2-3H3,(H,24,25,29).
What are the key properties of N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 470.62 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134517573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).