2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide

C16H14BrN3O2S3 — CID 52816467

IUPAC2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCNC(=O)c1cccs1)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C16H14BrN3O2S3/c17-10-7-13(24-8-10)16-20-11(9-25-16)14(21)18-4-2-5-19-15(22)12-3-1-6-23-12/h1,3,6-9H,2,4-5H2,(H,18,21)(H,19,22)
InChIKeyLTPTYIKSSYATDJ-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.25
Rot. Bonds7

About 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide

2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 52816467) has the molecular formula C16H14BrN3O2S3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide
PubChem CID52816467
Molecular FormulaC16H14BrN3O2S3
Molecular Weight456.41 g/mol
Exact Mass454.94
IUPAC Name2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCNC(=O)c1cccs1)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C16H14BrN3O2S3/c17-10-7-13(24-8-10)16-20-11(9-25-16)14(21)18-4-2-5-19-15(22)12-3-1-6-23-12/h1,3,6-9H,2,4-5H2,(H,18,21)(H,19,22)
InChIKeyLTPTYIKSSYATDJ-UHFFFAOYSA-N
XLogP4.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235171
2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 51136003
2-(4-bromothiophen-2-yl)-N-[3-(cyclopropylmethoxy)propyl]-1,3-thiazole-4-carboxamide
CID 55929254
2-(4-bromothiophen-2-yl)-N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 60549928
N-(2-benzamidoethyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 55536744
3-[[2-(thiophene-2-carbonylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39175981
ethyl 4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanoate
CID 37258646
2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide
CID 55930317
N-[2-(thiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 108542652
N-[3-(2-oxoazepan-1-yl)propyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 46537541
N-[3-[(3-amino-6-methyl-2-pyridinyl)amino]propyl]thiophene-2-carboxamide
CID 82331245
N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 51122885

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide (CID 52816467) is 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide is O=C(NCCCNC(=O)c1cccs1)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LTPTYIKSSYATDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S3/c17-10-7-13(24-8-10)16-20-11(9-25-16)14(21)18-4-2-5-19-15(22)12-3-1-6-23-12/h1,3,6-9H,2,4-5H2,(H,18,21)(H,19,22).
What are the key properties of 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide?
2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 456.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 52816467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).