(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride

C16H27ClN4O4S — CID 119697348

IUPAC(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CCC(N)C2)CC1.Cl
InChIInChI=1S/C16H26N4O4S.ClH/c1-11-15(12(2)24-18-11)25(22,23)20-7-3-6-19(8-9-20)16(21)13-4-5-14(17)10-13;/h13-14H,3-10,17H2,1-2H3;1H
InChIKeyBTPCWIAIQCXFCU-UHFFFAOYSA-N
MW406.94 g/mol
LogP1.06
Rot. Bonds3

About (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride

(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 119697348) has the molecular formula C16H27ClN4O4S and a molecular weight of 406.94 g/mol. Its IUPAC name is (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID119697348
Molecular FormulaC16H27ClN4O4S
Molecular Weight406.94 g/mol
Exact Mass406.14
IUPAC Name(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CCC(N)C2)CC1.Cl
InChIInChI=1S/C16H26N4O4S.ClH/c1-11-15(12(2)24-18-11)25(22,23)20-7-3-6-19(8-9-20)16(21)13-4-5-14(17)10-13;/h13-14H,3-10,17H2,1-2H3;1H
InChIKeyBTPCWIAIQCXFCU-UHFFFAOYSA-N
XLogP1.06
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119697373
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51264936
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120618871
cyclopentyl-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carbonyl]piperazin-1-yl]methanone
CID 55566653
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975076
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 53118801
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 119402643
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 119275466
4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 110335350
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(thiadiazol-5-yl)methanone
CID 128936423
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 119697348) is (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CCC(N)C2)CC1.Cl.
What is the InChIKey of (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is BTPCWIAIQCXFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S.ClH/c1-11-15(12(2)24-18-11)25(22,23)20-7-3-6-19(8-9-20)16(21)13-4-5-14(17)10-13;/h13-14H,3-10,17H2,1-2H3;1H.
What are the key properties of (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 406.94 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119697348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).