(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone

C15H28N2OS — CID 107454727

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)N2CCSC(C)(C)CC2)CCNC1
InChIInChI=1S/C15H28N2OS/c1-4-5-15(6-8-16-12-15)13(18)17-9-7-14(2,3)19-11-10-17/h16H,4-12H2,1-3H3
InChIKeyQMDRFVCJDUEFHI-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.51
Rot. Bonds3

About (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone (PubChem CID 107454727) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone
PubChem CID107454727
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)N2CCSC(C)(C)CC2)CCNC1
InChIInChI=1S/C15H28N2OS/c1-4-5-15(6-8-16-12-15)13(18)17-9-7-14(2,3)19-11-10-17/h16H,4-12H2,1-3H3
InChIKeyQMDRFVCJDUEFHI-UHFFFAOYSA-N
XLogP2.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone
CID 107454654
piperazin-1-yl-(3-propylpyrrolidin-3-yl)methanone
CID 63139032
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-propylpyrrolidin-3-yl)methanone
CID 63138858
1-(3-propylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 63141064
(4,4-diethylpiperidin-1-yl)-(3-propylpiperidin-3-yl)methanone
CID 63163762
(4,4-dimethylpiperidin-1-yl)-(3-ethylpyrrolidin-3-yl)methanone
CID 55165162
(4-methylazepan-1-yl)-(3-propylpyrrolidin-3-yl)methanone
CID 63626147
[4-(methoxymethyl)piperidin-1-yl]-(3-propylpyrrolidin-3-yl)methanone
CID 63979199
1-(3-propylpyrrolidine-3-carbonyl)azetidine-3-carboxylic acid
CID 79308921
(3-hydroxy-3-methylpyrrolidin-1-yl)-(3-propylpiperidin-3-yl)methanone
CID 103355905
ethyl 1-(3-propylpyrrolidine-3-carbonyl)piperidine-4-carboxylate
CID 63138698
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-propylpiperidin-3-yl)methanone
CID 55164111

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone (CID 107454727) is (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone is CCCC1(C(=O)N2CCSC(C)(C)CC2)CCNC1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone?
The InChIKey is QMDRFVCJDUEFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-4-5-15(6-8-16-12-15)13(18)17-9-7-14(2,3)19-11-10-17/h16H,4-12H2,1-3H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone has a molecular weight of 284.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 107454727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).