[5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone

C23H25ClN6O4S — CID 140736523

IUPAC[5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone
SMILESO=C(N1CCC(O)C1)N1CCNC(c2nc(OCc3ccc(Cl)s3)n(C(=O)c3ccccc3)n2)C1
InChIInChI=1S/C23H25ClN6O4S/c24-19-7-6-17(35-19)14-34-22-26-20(27-30(22)21(32)15-4-2-1-3-5-15)18-13-29(11-9-25-18)23(33)28-10-8-16(31)12-28/h1-7,16,18,25,31H,8-14H2
InChIKeyWQYSJHZNEFPTMZ-UHFFFAOYSA-N
MW517.01 g/mol
LogP2.39
Rot. Bonds5

About [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone

[5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 140736523) has the molecular formula C23H25ClN6O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID140736523
Molecular FormulaC23H25ClN6O4S
Molecular Weight517.01 g/mol
Exact Mass516.13
IUPAC Name[5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone
SMILESO=C(N1CCC(O)C1)N1CCNC(c2nc(OCc3ccc(Cl)s3)n(C(=O)c3ccccc3)n2)C1
InChIInChI=1S/C23H25ClN6O4S/c24-19-7-6-17(35-19)14-34-22-26-20(27-30(22)21(32)15-4-2-1-3-5-15)18-13-29(11-9-25-18)23(33)28-10-8-16(31)12-28/h1-7,16,18,25,31H,8-14H2
InChIKeyWQYSJHZNEFPTMZ-UHFFFAOYSA-N
XLogP2.39
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
phenyl-(5-phenyl-1,4-diazepan-1-yl)methanone
CID 51351002
(2-methylpyrimidin-5-yl)-(3-phenylpiperazin-1-yl)methanone
CID 72886763
1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 140736743
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
2-chloro-5-(phenoxymethyl)thiophene
CID 60655556
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 111561150
[3-(1H-benzimidazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 44783361
(2,5-dimethyl-1,3-thiazol-4-yl)-(3-phenylpiperazin-1-yl)methanone
CID 74232531
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone (CID 140736523) is [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone is O=C(N1CCC(O)C1)N1CCNC(c2nc(OCc3ccc(Cl)s3)n(C(=O)c3ccccc3)n2)C1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is WQYSJHZNEFPTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4S/c24-19-7-6-17(35-19)14-34-22-26-20(27-30(22)21(32)15-4-2-1-3-5-15)18-13-29(11-9-25-18)23(33)28-10-8-16(31)12-28/h1-7,16,18,25,31H,8-14H2.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone?
[5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 517.01 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methoxy]-3-[4-(3-hydroxypyrrolidine-1-carbonyl)piperazin-2-yl]-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 140736523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).