N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide

C16H31N3O2S — CID 128673982

IUPACN-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCCN1CCC(CCNC(=O)N2CCC(C)S(=O)CC2)CC1
InChIInChI=1S/C16H31N3O2S/c1-3-18-9-6-15(7-10-18)4-8-17-16(20)19-11-5-14(2)22(21)13-12-19/h14-15H,3-13H2,1-2H3,(H,17,20)
InChIKeyQXHGTLSXPRDXDQ-UHFFFAOYSA-N
MW329.51 g/mol
LogP1.66
Rot. Bonds4

About N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide

N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 128673982) has the molecular formula C16H31N3O2S and a molecular weight of 329.51 g/mol. Its IUPAC name is N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID128673982
Molecular FormulaC16H31N3O2S
Molecular Weight329.51 g/mol
Exact Mass329.21
IUPAC NameN-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCCN1CCC(CCNC(=O)N2CCC(C)S(=O)CC2)CC1
InChIInChI=1S/C16H31N3O2S/c1-3-18-9-6-15(7-10-18)4-8-17-16(20)19-11-5-14(2)22(21)13-12-19/h14-15H,3-13H2,1-2H3,(H,17,20)
InChIKeyQXHGTLSXPRDXDQ-UHFFFAOYSA-N
XLogP1.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide
CID 124731142
4-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboxamide
CID 71978851
2-(1-ethylpiperidin-4-yl)ethylurea
CID 90844616
tert-butyl 4-[2-(1-ethylpiperidin-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 129124758
N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-(methylamino)acetamide
CID 120704735
4-tert-butyl-N-[(1-ethylpiperidin-4-yl)methyl]piperidine-1-carboxamide
CID 118688704
N-(3-cyclohexylpropyl)-4-ethylpiperazine-1-carboxamide
CID 112837772
N-(2-cyclopropylethyl)pyrrolidine-1-carboxamide
CID 54293585
1-[(1-ethylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032278
N-(2-cyclopentylethyl)-3,5-dimethylpiperidine-1-carboxamide
CID 55808732
4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide
CID 55807400
1-cyclopropyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(2-hydroxyethyl)urea
CID 111508211

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide (CID 128673982) is N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide is CCN1CCC(CCNC(=O)N2CCC(C)S(=O)CC2)CC1.
What is the InChIKey of N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is QXHGTLSXPRDXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S/c1-3-18-9-6-15(7-10-18)4-8-17-16(20)19-11-5-14(2)22(21)13-12-19/h14-15H,3-13H2,1-2H3,(H,17,20).
What are the key properties of N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 329.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 128673982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).