N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide

C22H26FN5OS — CID 171407617

IUPACN-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)N2CC(CN3CCNCC3)C2)n1
InChIInChI=1S/C22H26FN5OS/c1-3-22(2,17-4-6-18(23)7-5-17)19-15-30-20(25-19)26-21(29)28-13-16(14-28)12-27-10-8-24-9-11-27/h1,4-7,15-16,24H,8-14H2,2H3,(H,25,26,29)/t22-/m0/s1
InChIKeyVUDINKFSGCWKLO-QFIPXVFZSA-N
MW427.55 g/mol
LogP2.59
Rot. Bonds5

About N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide

N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide (PubChem CID 171407617) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide
PubChem CID171407617
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC NameN-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)N2CC(CN3CCNCC3)C2)n1
InChIInChI=1S/C22H26FN5OS/c1-3-22(2,17-4-6-18(23)7-5-17)19-15-30-20(25-19)26-21(29)28-13-16(14-28)12-27-10-8-24-9-11-27/h1,4-7,15-16,24H,8-14H2,2H3,(H,25,26,29)/t22-/m0/s1
InChIKeyVUDINKFSGCWKLO-QFIPXVFZSA-N
XLogP2.59
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methyl-thiazol-2-yl)-urea
CID 11442162
1-[4-(1-Amino-3-phenylpropyl)-1,3-thiazol-2-yl]-3-(cyclohexylmethyl)urea
CID 46943582
1-[4-(1-Amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea
CID 155562309
1-[4-(1-Amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)urea
CID 49790908
1-(4-Tert-butylthiazol-2-yl)-3-phenethyl-urea
CID 482050
2-(3-(4-(2-(4-Fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)ureido)ethanesulfona-mide
CID 171407379
S)-N-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(3-fluoro-4-(piperazin-1-yl)phenyl)azetidine-1-carboxamide
CID 171407604
1-(4-(2-(4-Fluorophenyl)propan-2-yl)thiazol-2-yl)-3-(4-(piperazin-1-yl)benzyl)urea
CID 171407616
(R)-N-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(3-fluoro-4-(piperazin-1-yl)phenyl)azetidine-1-carboxamide
CID 171407709
1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
CID 171407750
1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea
CID 171407773
N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide
CID 171407843

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide?
The IUPAC name of N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide (CID 171407617) is N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide?
The canonical SMILES for N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide is C#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)N2CC(CN3CCNCC3)C2)n1.
What is the InChIKey of N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide?
The InChIKey is VUDINKFSGCWKLO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-3-22(2,17-4-6-18(23)7-5-17)19-15-30-20(25-19)26-21(29)28-13-16(14-28)12-27-10-8-24-9-11-27/h1,4-7,15-16,24H,8-14H2,2H3,(H,25,26,29)/t22-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide?
N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide is sourced from PubChem (CID 171407617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).