1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea

C19H22ClN3O2S — CID 171407396

IUPAC1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea
SMILESC#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCCC(C)(C)O)n1
InChIInChI=1S/C19H22ClN3O2S/c1-5-19(4,13-6-8-14(20)9-7-13)15-12-26-17(22-15)23-16(24)21-11-10-18(2,3)25/h1,6-9,12,25H,10-11H2,2-4H3,(H2,21,22,23,24)/t19-/m0/s1
InChIKeyGGMASPYPWGCACZ-IBGZPJMESA-N
MW391.92 g/mol
LogP4.02
Rot. Bonds6

About 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea

1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea (PubChem CID 171407396) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea
PubChem CID171407396
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea
SMILESC#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCCC(C)(C)O)n1
InChIInChI=1S/C19H22ClN3O2S/c1-5-19(4,13-6-8-14(20)9-7-13)15-12-26-17(22-15)23-16(24)21-11-10-18(2,3)25/h1,6-9,12,25H,10-11H2,2-4H3,(H2,21,22,23,24)/t19-/m0/s1
InChIKeyGGMASPYPWGCACZ-IBGZPJMESA-N
XLogP4.02
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea?
The IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea (CID 171407396) is 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea.
What is the SMILES notation for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea?
The canonical SMILES for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea is C#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCCC(C)(C)O)n1.
What is the InChIKey of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea?
The InChIKey is GGMASPYPWGCACZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-5-19(4,13-6-8-14(20)9-7-13)15-12-26-17(22-15)23-16(24)21-11-10-18(2,3)25/h1,6-9,12,25H,10-11H2,2-4H3,(H2,21,22,23,24)/t19-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea?
1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea has a molecular weight of 391.92 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-hydroxy-3-methylbutyl)urea is sourced from PubChem (CID 171407396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).