N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide

C18H18N4OS — CID 17444447

IUPACN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
SMILESC=CCn1c(C)cc(-c2csc(NC(=O)c3cccnc3)n2)c1C
InChIInChI=1S/C18H18N4OS/c1-4-8-22-12(2)9-15(13(22)3)16-11-24-18(20-16)21-17(23)14-6-5-7-19-10-14/h4-7,9-11H,1,8H2,2-3H3,(H,20,21,23)
InChIKeyTZIGZYMMBHPAKM-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.06
Rot. Bonds5

About N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide

N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 17444447) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
PubChem CID17444447
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
SMILESC=CCn1c(C)cc(-c2csc(NC(=O)c3cccnc3)n2)c1C
InChIInChI=1S/C18H18N4OS/c1-4-8-22-12(2)9-15(13(22)3)16-11-24-18(20-16)21-17(23)14-6-5-7-19-10-14/h4-7,9-11H,1,8H2,2-3H3,(H,20,21,23)
InChIKeyTZIGZYMMBHPAKM-UHFFFAOYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 17455131
4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 17466318
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 25475169
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878336
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 126797870
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 24627452
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18289126
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 24595488
N-(4-acetyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 60716919
4-acetamido-N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2457145
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 1358652
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 2452631

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide (CID 17444447) is N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide is C=CCn1c(C)cc(-c2csc(NC(=O)c3cccnc3)n2)c1C.
What is the InChIKey of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is TZIGZYMMBHPAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-4-8-22-12(2)9-15(13(22)3)16-11-24-18(20-16)21-17(23)14-6-5-7-19-10-14/h4-7,9-11H,1,8H2,2-3H3,(H,20,21,23).
What are the key properties of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide?
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 17444447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).