N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide

C11H22N2OS — CID 86999010

IUPACN-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
SMILESCC(C)CCNC(=O)N1CCCSCC1
InChIInChI=1S/C11H22N2OS/c1-10(2)4-5-12-11(14)13-6-3-8-15-9-7-13/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyXPAUMDKTQZSRIQ-UHFFFAOYSA-N
MW230.38 g/mol
LogP2.18
Rot. Bonds3

About N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide

N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide (PubChem CID 86999010) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
PubChem CID86999010
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC NameN-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
SMILESCC(C)CCNC(=O)N1CCCSCC1
InChIInChI=1S/C11H22N2OS/c1-10(2)4-5-12-11(14)13-6-3-8-15-9-7-13/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyXPAUMDKTQZSRIQ-UHFFFAOYSA-N
XLogP2.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-(3-methylbutyl)piperidine-1-carboxamide
CID 51712124
N-[(2R)-2-hydroxypropyl]thiomorpholine-4-carboxamide
CID 130616990
N-[2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxamide
CID 79162037
4-(1-hydroxyethyl)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 111437840
3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide
CID 96555189
1-(3-methylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 110312214
N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide
CID 115587662
N-[2-(2-hydroxypropylamino)ethyl]pyrrolidine-1-carboxamide
CID 104593868
N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110756
4-cyano-N-(3-methylbutyl)piperidine-1-carboxamide
CID 110312656
N-(3-methylbutyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 110299714

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide (CID 86999010) is N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide is CC(C)CCNC(=O)N1CCCSCC1.
What is the InChIKey of N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is XPAUMDKTQZSRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-10(2)4-5-12-11(14)13-6-3-8-15-9-7-13/h10H,3-9H2,1-2H3,(H,12,14).
What are the key properties of N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide?
N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 230.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 86999010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).