2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide

C18H18BrN3O2S2 — CID 55930317

IUPAC2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC(c1ccco1)N1CCCC1)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C18H18BrN3O2S2/c19-12-8-16(25-10-12)18-21-13(11-26-18)17(23)20-9-14(15-4-3-7-24-15)22-5-1-2-6-22/h3-4,7-8,10-11,14H,1-2,5-6,9H2,(H,20,23)
InChIKeyFOPXXQFHSZJCTN-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.79
Rot. Bonds6

About 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide

2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide (PubChem CID 55930317) has the molecular formula C18H18BrN3O2S2 and a molecular weight of 452.40 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide
PubChem CID55930317
Molecular FormulaC18H18BrN3O2S2
Molecular Weight452.40 g/mol
Exact Mass451.00
IUPAC Name2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC(c1ccco1)N1CCCC1)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C18H18BrN3O2S2/c19-12-8-16(25-10-12)18-21-13(11-26-18)17(23)20-9-14(15-4-3-7-24-15)22-5-1-2-6-22/h3-4,7-8,10-11,14H,1-2,5-6,9H2,(H,20,23)
InChIKeyFOPXXQFHSZJCTN-UHFFFAOYSA-N
XLogP4.79
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(furan-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 110302485
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide
CID 63049608
5-cyclopropyl-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 95130287
5-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 95130289
4-bromo-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7944545
5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]pyridine-3-carboxamide
CID 17490617
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 26833968
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 95237805
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 94180275
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]quinoxaline-2-carboxamide
CID 18152829
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 2571311
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methylpyrazine-2-carboxamide
CID 2453107

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide (CID 55930317) is 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide is O=C(NCC(c1ccco1)N1CCCC1)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FOPXXQFHSZJCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S2/c19-12-8-16(25-10-12)18-21-13(11-26-18)17(23)20-9-14(15-4-3-7-24-15)22-5-1-2-6-22/h3-4,7-8,10-11,14H,1-2,5-6,9H2,(H,20,23).
What are the key properties of 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide?
2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 452.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55930317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).