4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide

C18H23N3O2S2 — CID 71854547

IUPAC4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide
SMILESCCCCCc1sc(NC(=O)C=Cc2csc(C)n2)c(C(N)=O)c1C
InChIInChI=1S/C18H23N3O2S2/c1-4-5-6-7-14-11(2)16(17(19)23)18(25-14)21-15(22)9-8-13-10-24-12(3)20-13/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,22)
InChIKeyPEBKBNYCYKZNCP-UHFFFAOYSA-N
MW377.54 g/mol
LogP4.30
Rot. Bonds8

About 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide

4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide (PubChem CID 71854547) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide
PubChem CID71854547
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide
SMILESCCCCCc1sc(NC(=O)C=Cc2csc(C)n2)c(C(N)=O)c1C
InChIInChI=1S/C18H23N3O2S2/c1-4-5-6-7-14-11(2)16(17(19)23)18(25-14)21-15(22)9-8-13-10-24-12(3)20-13/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,22)
InChIKeyPEBKBNYCYKZNCP-UHFFFAOYSA-N
XLogP4.30
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-dimethyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16582911
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47141240
4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide
CID 47085141
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
CID 51310252
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-N-(2-methoxyethoxy)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79673967
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 86932070
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 78957051
N-[(3-hydroxythiolan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 111597339
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide?
The IUPAC name of 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide (CID 71854547) is 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide.
What is the SMILES notation for 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide?
The canonical SMILES for 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide is CCCCCc1sc(NC(=O)C=Cc2csc(C)n2)c(C(N)=O)c1C.
What is the InChIKey of 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide?
The InChIKey is PEBKBNYCYKZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-4-5-6-7-14-11(2)16(17(19)23)18(25-14)21-15(22)9-8-13-10-24-12(3)20-13/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,22).
What are the key properties of 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide?
4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide has a molecular weight of 377.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide is sourced from PubChem (CID 71854547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).