N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide

C16H31N3OS — CID 91662621

IUPACN-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESCC1CCSCCN1C(=O)NC1CCC(CN(C)C)CC1
InChIInChI=1S/C16H31N3OS/c1-13-8-10-21-11-9-19(13)16(20)17-15-6-4-14(5-7-15)12-18(2)3/h13-15H,4-12H2,1-3H3,(H,17,20)
InChIKeyXLKOLFBPKXOEQJ-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.64
Rot. Bonds3

About N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide

N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide (PubChem CID 91662621) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide
PubChem CID91662621
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC NameN-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESCC1CCSCCN1C(=O)NC1CCC(CN(C)C)CC1
InChIInChI=1S/C16H31N3OS/c1-13-8-10-21-11-9-19(13)16(20)17-15-6-4-14(5-7-15)12-18(2)3/h13-15H,4-12H2,1-3H3,(H,17,20)
InChIKeyXLKOLFBPKXOEQJ-UHFFFAOYSA-N
XLogP2.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide (CID 91662621) is N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide is CC1CCSCCN1C(=O)NC1CCC(CN(C)C)CC1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The InChIKey is XLKOLFBPKXOEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-13-8-10-21-11-9-19(13)16(20)17-15-6-4-14(5-7-15)12-18(2)3/h13-15H,4-12H2,1-3H3,(H,17,20).
What are the key properties of N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide?
N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide has a molecular weight of 313.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]cyclohexyl]-5-methyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 91662621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).