N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C16H30N2O4S — CID 139010738

IUPACN-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCOC1CCC(CCNC(=O)N2CCS(=O)(=O)CCC2C)CC1
InChIInChI=1S/C16H30N2O4S/c1-13-8-11-23(20,21)12-10-18(13)16(19)17-9-7-14-3-5-15(22-2)6-4-14/h13-15H,3-12H2,1-2H3,(H,17,19)
InChIKeyBPHCEOUFZSERQQ-UHFFFAOYSA-N
MW346.49 g/mol
LogP1.80
Rot. Bonds4

About N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 139010738) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID139010738
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC NameN-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCOC1CCC(CCNC(=O)N2CCS(=O)(=O)CCC2C)CC1
InChIInChI=1S/C16H30N2O4S/c1-13-8-11-23(20,21)12-10-18(13)16(19)17-9-7-14-3-5-15(22-2)6-4-14/h13-15H,3-12H2,1-2H3,(H,17,19)
InChIKeyBPHCEOUFZSERQQ-UHFFFAOYSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 99835148
methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
CID 110722962
5-fluoro-N-[2-(4-methoxycyclohexyl)ethyl]-2,4-dioxopyrimidine-1-carboxamide
CID 10757550
N-(2-cyclopropylethyl)pyrrolidine-1-carboxamide
CID 54293585
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxypiperidine-1-carboxamide
CID 121497141
2-(4-methoxycyclohexyl)-N-methylethanamine
CID 84731947
1-(2-cyclopropylethyl)-3-methoxyurea
CID 131224486
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide
CID 163828197
N-(2-cyclopentylethyl)-3,5-dimethylpiperidine-1-carboxamide
CID 55808732
tert-butyl N-[2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]ethyl]carbamate
CID 95321341
ethyl 3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 75438577
ethyl (3S)-3-[2-(1,1-dioxothian-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 97253051

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 139010738) is N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is COC1CCC(CCNC(=O)N2CCS(=O)(=O)CCC2C)CC1.
What is the InChIKey of N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is BPHCEOUFZSERQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-13-8-11-23(20,21)12-10-18(13)16(19)17-9-7-14-3-5-15(22-2)6-4-14/h13-15H,3-12H2,1-2H3,(H,17,19).
What are the key properties of N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 346.49 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxycyclohexyl)ethyl]-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 139010738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).