(3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide

C15H16BrN3OS — CID 97185843

IUPAC(3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(Cc2csc(-c3cccc(Br)c3)n2)C1
InChIInChI=1S/C15H16BrN3OS/c16-12-3-1-2-10(6-12)15-18-13(9-21-15)8-19-5-4-11(7-19)14(17)20/h1-3,6,9,11H,4-5,7-8H2,(H2,17,20)/t11-/m0/s1
InChIKeyYKXRAERQSXGQDE-NSHDSACASA-N
MW366.28 g/mol
LogP2.88
Rot. Bonds4

About (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide

(3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 97185843) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID97185843
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name(3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(Cc2csc(-c3cccc(Br)c3)n2)C1
InChIInChI=1S/C15H16BrN3OS/c16-12-3-1-2-10(6-12)15-18-13(9-21-15)8-19-5-4-11(7-19)14(17)20/h1-3,6,9,11H,4-5,7-8H2,(H2,17,20)/t11-/m0/s1
InChIKeyYKXRAERQSXGQDE-NSHDSACASA-N
XLogP2.88
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide (CID 97185843) is (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide is NC(=O)[C@H]1CCN(Cc2csc(-c3cccc(Br)c3)n2)C1.
What is the InChIKey of (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is YKXRAERQSXGQDE-NSHDSACASA-N. The full InChI is InChI=1S/C15H16BrN3OS/c16-12-3-1-2-10(6-12)15-18-13(9-21-15)8-19-5-4-11(7-19)14(17)20/h1-3,6,9,11H,4-5,7-8H2,(H2,17,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide?
(3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 366.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97185843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).