3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide

C16H14BrN3OS2 — CID 56520287

IUPAC3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCc1nc(-c2ccncc2)cs1)c1sccc1Br
InChIInChI=1S/C16H14BrN3OS2/c17-12-5-9-22-15(12)16(21)19-6-1-2-14-20-13(10-23-14)11-3-7-18-8-4-11/h3-5,7-10H,1-2,6H2,(H,19,21)
InChIKeyMTTRCBXPIGHLQR-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.39
Rot. Bonds6

About 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide

3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide (PubChem CID 56520287) has the molecular formula C16H14BrN3OS2 and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide
PubChem CID56520287
Molecular FormulaC16H14BrN3OS2
Molecular Weight408.35 g/mol
Exact Mass406.98
IUPAC Name3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCc1nc(-c2ccncc2)cs1)c1sccc1Br
InChIInChI=1S/C16H14BrN3OS2/c17-12-5-9-22-15(12)16(21)19-6-1-2-14-20-13(10-23-14)11-3-7-18-8-4-11/h3-5,7-10H,1-2,6H2,(H,19,21)
InChIKeyMTTRCBXPIGHLQR-UHFFFAOYSA-N
XLogP4.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 51136003
1-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide
CID 119875480
1-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119875479
2-(methylamino)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide;hydrochloride
CID 120704270
4-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]butanamide;dihydrochloride
CID 119875531
3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide
CID 56519014
2-hydroxy-5-propan-2-yl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzamide
CID 56519770
N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 166187850
2-(2-fluorophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-5-carboxamide
CID 56518615
N-[3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethylamino]propyl]acetamide
CID 82103538
2-amino-2-phenyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide
CID 120596443
2,4-difluoro-N-[3-oxo-3-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propylamino]propyl]benzamide
CID 56520163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide (CID 56520287) is 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide is O=C(NCCCc1nc(-c2ccncc2)cs1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide?
The InChIKey is MTTRCBXPIGHLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS2/c17-12-5-9-22-15(12)16(21)19-6-1-2-14-20-13(10-23-14)11-3-7-18-8-4-11/h3-5,7-10H,1-2,6H2,(H,19,21).
What are the key properties of 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide?
3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide has a molecular weight of 408.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 56520287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).