N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride

C16H19BrClN3OS — CID 120589505

IUPACN-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1nc(NC(=O)C2CCCN2)sc1Cc1cccc(Br)c1.Cl
InChIInChI=1S/C16H18BrN3OS.ClH/c1-10-14(9-11-4-2-5-12(17)8-11)22-16(19-10)20-15(21)13-6-3-7-18-13;/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H,19,20,21);1H
InChIKeyXMKVXGRKHMPNAQ-UHFFFAOYSA-N
MW416.77 g/mol
LogP3.92
Rot. Bonds4

About N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride

N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120589505) has the molecular formula C16H19BrClN3OS and a molecular weight of 416.77 g/mol. Its IUPAC name is N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID120589505
Molecular FormulaC16H19BrClN3OS
Molecular Weight416.77 g/mol
Exact Mass415.01
IUPAC NameN-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1nc(NC(=O)C2CCCN2)sc1Cc1cccc(Br)c1.Cl
InChIInChI=1S/C16H18BrN3OS.ClH/c1-10-14(9-11-4-2-5-12(17)8-11)22-16(19-10)20-15(21)13-6-3-7-18-13;/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H,19,20,21);1H
InChIKeyXMKVXGRKHMPNAQ-UHFFFAOYSA-N
XLogP3.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.77
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 43836758
(2S)-N-(3-bromophenyl)pyrrolidine-2-carboxamide
CID 22691460
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 119321154
N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43836812
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 60710833
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-3-carboxamide;hydrochloride
CID 119297288
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 43836600
N-[1-(3-bromophenyl)propan-2-yl]piperidine-2-carboxamide
CID 119298778
N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-(phenoxymethyl)furan-2-carboxamide
CID 43837087
1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea
CID 167959119

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 120589505) is N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride is Cc1nc(NC(=O)C2CCCN2)sc1Cc1cccc(Br)c1.Cl.
What is the InChIKey of N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XMKVXGRKHMPNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3OS.ClH/c1-10-14(9-11-4-2-5-12(17)8-11)22-16(19-10)20-15(21)13-6-3-7-18-13;/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H,19,20,21);1H.
What are the key properties of N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 416.77 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120589505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).