N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide

C19H19BrN2O2S — CID 171753832

IUPACN-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide
SMILESC#C[C@@](C)(c1ccc(Br)cc1)c1csc([C@H](O)NC(=O)C2CCC2)n1
InChIInChI=1S/C19H19BrN2O2S/c1-3-19(2,13-7-9-14(20)10-8-13)15-11-25-18(21-15)17(24)22-16(23)12-5-4-6-12/h1,7-12,17,24H,4-6H2,2H3,(H,22,23)/t17-,19-/m0/s1
InChIKeyDQXISNFNSFJBFF-HKUYNNGSSA-N
MW419.34 g/mol
LogP3.75
Rot. Bonds5

About N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide

N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide (PubChem CID 171753832) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide
PubChem CID171753832
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC NameN-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide
SMILESC#C[C@@](C)(c1ccc(Br)cc1)c1csc([C@H](O)NC(=O)C2CCC2)n1
InChIInChI=1S/C19H19BrN2O2S/c1-3-19(2,13-7-9-14(20)10-8-13)15-11-25-18(21-15)17(24)22-16(23)12-5-4-6-12/h1,7-12,17,24H,4-6H2,2H3,(H,22,23)/t17-,19-/m0/s1
InChIKeyDQXISNFNSFJBFF-HKUYNNGSSA-N
XLogP3.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide
CID 171753829
[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407714
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclopentanecarboxamide
CID 56782260
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742
[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407757
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 171407717
N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]cyclobutanecarboxamide
CID 30906945
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 175620286
4-(aminomethyl)-N-[2-(4-bromophenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 79511570
phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate
CID 171407865
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]piperidine-2-carboxamide
CID 119340374

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide?
The IUPAC name of N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide (CID 171753832) is N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide is C#C[C@@](C)(c1ccc(Br)cc1)c1csc([C@H](O)NC(=O)C2CCC2)n1.
What is the InChIKey of N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide?
The InChIKey is DQXISNFNSFJBFF-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-3-19(2,13-7-9-14(20)10-8-13)15-11-25-18(21-15)17(24)22-16(23)12-5-4-6-12/h1,7-12,17,24H,4-6H2,2H3,(H,22,23)/t17-,19-/m0/s1.
What are the key properties of N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide?
N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide has a molecular weight of 419.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-[(2S)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]cyclobutanecarboxamide is sourced from PubChem (CID 171753832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).