N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide

C21H31N3O2S — CID 119417722

IUPACN-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccccc1C(=O)N1CCCNCC1)NCC1CCCCC1
InChIInChI=1S/C21H31N3O2S/c25-20(23-15-17-7-2-1-3-8-17)16-27-19-10-5-4-9-18(19)21(26)24-13-6-11-22-12-14-24/h4-5,9-10,17,22H,1-3,6-8,11-16H2,(H,23,25)
InChIKeyXOZZMMVJVULMIR-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.91
Rot. Bonds6

About N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide

N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide (PubChem CID 119417722) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide
PubChem CID119417722
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccccc1C(=O)N1CCCNCC1)NCC1CCCCC1
InChIInChI=1S/C21H31N3O2S/c25-20(23-15-17-7-2-1-3-8-17)16-27-19-10-5-4-9-18(19)21(26)24-13-6-11-22-12-14-24/h4-5,9-10,17,22H,1-3,6-8,11-16H2,(H,23,25)
InChIKeyXOZZMMVJVULMIR-UHFFFAOYSA-N
XLogP2.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide (CID 119417722) is N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide is O=C(CSc1ccccc1C(=O)N1CCCNCC1)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide?
The InChIKey is XOZZMMVJVULMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c25-20(23-15-17-7-2-1-3-8-17)16-27-19-10-5-4-9-18(19)21(26)24-13-6-11-22-12-14-24/h4-5,9-10,17,22H,1-3,6-8,11-16H2,(H,23,25).
What are the key properties of N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide?
N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide has a molecular weight of 389.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 119417722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).