cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane

C21H26FN3O2S2 — CID 162000832

IUPACcis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane
SMILESCc1c(F)cccc1[C@]1(C(=O)NO)CC[C@H](c2ccc3ncn(C)c3c2)C1.S.S
InChIInChI=1S/C21H22FN3O2.2H2S/c1-13-16(4-3-5-17(13)22)21(20(26)24-27)9-8-15(11-21)14-6-7-18-19(10-14)25(2)12-23-18;;/h3-7,10,12,15,27H,8-9,11H2,1-2H3,(H,24,26);2*1H2/t15-,21-;;/m0../s1
InChIKeyYSEMXYYDGZEIAO-JPGZUURYSA-N
MW435.59 g/mol
LogP3.96
Rot. Bonds3

About cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane

cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane (PubChem CID 162000832) has the molecular formula C21H26FN3O2S2 and a molecular weight of 435.59 g/mol. Its IUPAC name is cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane.

Molecular Properties

Compound Namecis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane
PubChem CID162000832
Molecular FormulaC21H26FN3O2S2
Molecular Weight435.59 g/mol
Exact Mass435.15
IUPAC Namecis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane
SMILESCc1c(F)cccc1[C@]1(C(=O)NO)CC[C@H](c2ccc3ncn(C)c3c2)C1.S.S
InChIInChI=1S/C21H22FN3O2.2H2S/c1-13-16(4-3-5-17(13)22)21(20(26)24-27)9-8-15(11-21)14-6-7-18-19(10-14)25(2)12-23-18;;/h3-7,10,12,15,27H,8-9,11H2,1-2H3,(H,24,26);2*1H2/t15-,21-;;/m0../s1
InChIKeyYSEMXYYDGZEIAO-JPGZUURYSA-N
XLogP3.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(1-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide
CID 86275379
(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-5-yl)cyclopentane-1-carboxamide
CID 118870476
1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyridin-3-ylcyclopentane-1-carboxamide
CID 86273207
cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-(5-fluoro-3-pyridinyl)-N-hydroxycyclopentane-1-carboxamide
CID 86273456
(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide
CID 118870540
(1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid
CID 118882068
trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 86272515
cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-phenoxycyclopentane-1-carboxamide
CID 86272519
(1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 118882065
cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxy]-N-hydroxycyclopentane-1-carboxamide
CID 86272517
5-(3-fluoro-2-methylphenyl)-2-(3-fluoro-2-pyridinyl)-N-hydroxy-4,6-dihydrocyclopenta[c]pyrazole-5-carboxamide
CID 118560052
cis-(1S,3S)-3-(5-fluoro-3-pyridinyl)-N-hydroxy-1-phenylcyclopentane-1-carboxamide;sulfane
CID 158584645

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane?
The IUPAC name of cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane (CID 162000832) is cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane.
What is the SMILES notation for cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane?
The canonical SMILES for cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane is Cc1c(F)cccc1[C@]1(C(=O)NO)CC[C@H](c2ccc3ncn(C)c3c2)C1.S.S.
What is the InChIKey of cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane?
The InChIKey is YSEMXYYDGZEIAO-JPGZUURYSA-N. The full InChI is InChI=1S/C21H22FN3O2.2H2S/c1-13-16(4-3-5-17(13)22)21(20(26)24-27)9-8-15(11-21)14-6-7-18-19(10-14)25(2)12-23-18;;/h3-7,10,12,15,27H,8-9,11H2,1-2H3,(H,24,26);2*1H2/t15-,21-;;/m0../s1.
What are the key properties of cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane?
cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane has a molecular weight of 435.59 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-(3-methylbenzimidazol-5-yl)cyclopentane-1-carboxamide;sulfane is sourced from PubChem (CID 162000832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).