[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone

C15H19N3O2S — CID 110126835

IUPAC[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1
InChIInChI=1S/C15H19N3O2S/c1-11-4-9-21-14(11)15(20)17-6-2-12(13(19)3-7-17)18-8-5-16-10-18/h4-5,8-10,12-13,19H,2-3,6-7H2,1H3/t12-,13-/m0/s1
InChIKeyNOPKPRSFRZERBU-STQMWFEESA-N
MW305.40 g/mol
LogP2.09
Rot. Bonds2

About [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone

[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 110126835) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID110126835
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1
InChIInChI=1S/C15H19N3O2S/c1-11-4-9-21-14(11)15(20)17-6-2-12(13(19)3-7-17)18-8-5-16-10-18/h4-5,8-10,12-13,19H,2-3,6-7H2,1H3/t12-,13-/m0/s1
InChIKeyNOPKPRSFRZERBU-STQMWFEESA-N
XLogP2.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942
(4-aminopiperidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638229
2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980342
(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone
CID 110163626
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126793
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126886
(3-aminopyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638228
1-(3-methylthiophene-2-carbonyl)piperidin-4-one
CID 24696594
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 80552627
(4-imidazol-1-ylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 136579926
1-(3-methylthiophene-2-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 91954030

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone (CID 110126835) is [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1.
What is the InChIKey of [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is NOPKPRSFRZERBU-STQMWFEESA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-4-9-21-14(11)15(20)17-6-2-12(13(19)3-7-17)18-8-5-16-10-18/h4-5,8-10,12-13,19H,2-3,6-7H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 305.40 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110126835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).