(1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide

C17H33N3O2S — CID 124731142

IUPAC(1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCC1CCN(CCCCNC(=O)N2CC[C@@H](C)[S@@](=O)CC2)CC1
InChIInChI=1S/C17H33N3O2S/c1-15-5-10-19(11-6-15)9-4-3-8-18-17(21)20-12-7-16(2)23(22)14-13-20/h15-16H,3-14H2,1-2H3,(H,18,21)/t16-,23+/m1/s1
InChIKeyIQBAQFJHKOWQIN-MWTRTKDXSA-N
MW343.54 g/mol
LogP2.05
Rot. Bonds5

About (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide

(1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 124731142) has the molecular formula C17H33N3O2S and a molecular weight of 343.54 g/mol. Its IUPAC name is (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID124731142
Molecular FormulaC17H33N3O2S
Molecular Weight343.54 g/mol
Exact Mass343.23
IUPAC Name(1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCC1CCN(CCCCNC(=O)N2CC[C@@H](C)[S@@](=O)CC2)CC1
InChIInChI=1S/C17H33N3O2S/c1-15-5-10-19(11-6-15)9-4-3-8-18-17(21)20-12-7-16(2)23(22)14-13-20/h15-16H,3-14H2,1-2H3,(H,18,21)/t16-,23+/m1/s1
InChIKeyIQBAQFJHKOWQIN-MWTRTKDXSA-N
XLogP2.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

N-[2-(1-ethylpiperidin-4-yl)ethyl]-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 128673982
N-hexyl-4-methylpiperidine-1-carboxamide
CID 71899822
N-decyl-4-methylpiperidine-1-carboxamide
CID 116656754
4-methyl-N-propylpiperidine-1-carboxamide
CID 19169940
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943
N-(3-cyanopropyl)-4-methylpiperidine-1-carboxamide
CID 79160318
2-(hydroxymethyl)-N-[4-(4-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboxamide
CID 111427923
2,2-dimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]morpholine-4-carboxamide
CID 87002663
1-[4-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111212022
N-(3-hydroxybutyl)-4-methylpiperidine-1-carboxamide
CID 79160258
N-[(3R)-3-fluorobutyl]-4-methylpiperidine-1-carboxamide
CID 129348452
2-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 63679463

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide (CID 124731142) is (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide is CC1CCN(CCCCNC(=O)N2CC[C@@H](C)[S@@](=O)CC2)CC1.
What is the InChIKey of (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is IQBAQFJHKOWQIN-MWTRTKDXSA-N. The full InChI is InChI=1S/C17H33N3O2S/c1-15-5-10-19(11-6-15)9-4-3-8-18-17(21)20-12-7-16(2)23(22)14-13-20/h15-16H,3-14H2,1-2H3,(H,18,21)/t16-,23+/m1/s1.
What are the key properties of (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide?
(1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 343.54 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-7-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124731142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).