(5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

C16H30N2O3S — CID 99835148

IUPAC(5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CCS(=O)(=O)CCN1C(=O)NCC1(C)CCCCCC1
InChIInChI=1S/C16H30N2O3S/c1-14-7-11-22(20,21)12-10-18(14)15(19)17-13-16(2)8-5-3-4-6-9-16/h14H,3-13H2,1-2H3,(H,17,19)/t14-/m1/s1
InChIKeyOIPYRNVLDMXRPS-CQSZACIVSA-N
MW330.49 g/mol
LogP2.57
Rot. Bonds2

About (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

(5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 99835148) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID99835148
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name(5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CCS(=O)(=O)CCN1C(=O)NCC1(C)CCCCCC1
InChIInChI=1S/C16H30N2O3S/c1-14-7-11-22(20,21)12-10-18(14)15(19)17-13-16(2)8-5-3-4-6-9-16/h14H,3-13H2,1-2H3,(H,17,19)/t14-/m1/s1
InChIKeyOIPYRNVLDMXRPS-CQSZACIVSA-N
XLogP2.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 99835148) is (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is C[C@@H]1CCS(=O)(=O)CCN1C(=O)NCC1(C)CCCCCC1.
What is the InChIKey of (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is OIPYRNVLDMXRPS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-14-7-11-22(20,21)12-10-18(14)15(19)17-13-16(2)8-5-3-4-6-9-16/h14H,3-13H2,1-2H3,(H,17,19)/t14-/m1/s1.
What are the key properties of (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
(5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 330.49 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-N-[(1-methylcycloheptyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99835148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).