4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide

C13H15BrN4OS2 — CID 116671653

IUPAC4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCCC2)sc1C(=O)NCc1sccc1Br
InChIInChI=1S/C13H15BrN4OS2/c14-8-3-6-20-9(8)7-16-12(19)10-11(15)17-13(21-10)18-4-1-2-5-18/h3,6H,1-2,4-5,7,15H2,(H,16,19)
InChIKeyZEMGIEKNRPTJMD-UHFFFAOYSA-N
MW387.33 g/mol
LogP3.08
Rot. Bonds4

About 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide

4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 116671653) has the molecular formula C13H15BrN4OS2 and a molecular weight of 387.33 g/mol. Its IUPAC name is 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
PubChem CID116671653
Molecular FormulaC13H15BrN4OS2
Molecular Weight387.33 g/mol
Exact Mass385.99
IUPAC Name4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCCC2)sc1C(=O)NCc1sccc1Br
InChIInChI=1S/C13H15BrN4OS2/c14-8-3-6-20-9(8)7-16-12(19)10-11(15)17-13(21-10)18-4-1-2-5-18/h3,6H,1-2,4-5,7,15H2,(H,16,19)
InChIKeyZEMGIEKNRPTJMD-UHFFFAOYSA-N
XLogP3.08
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116664009
4-amino-N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116667583
4-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 106384366
4-amino-2-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 116669024
4-amino-N-(3-hydroxypropyl)-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116665451
4-amino-N-phenyl-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116667453
2-[(4-amino-2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]ethyl carbamate
CID 116672202
4-amino-N-(5-amino-5-oxopentyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 106242065
4-amino-N-[2-(dimethylamino)-2-oxoethyl]-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116669758
4-amino-N-(2-propan-2-yloxyethyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116673372
4-amino-2-pyrrolidin-1-yl-N-(2,3,3-trimethylbutyl)-1,3-thiazole-5-carboxamide
CID 116672281
4-amino-N-pent-3-ynyl-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116673390

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide (CID 116671653) is 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide is Nc1nc(N2CCCC2)sc1C(=O)NCc1sccc1Br.
What is the InChIKey of 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is ZEMGIEKNRPTJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS2/c14-8-3-6-20-9(8)7-16-12(19)10-11(15)17-13(21-10)18-4-1-2-5-18/h3,6H,1-2,4-5,7,15H2,(H,16,19).
What are the key properties of 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide?
4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 387.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116671653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).