N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide

C21H31N3O3S — CID 18164498

IUPACN-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
SMILESCC(C)CC(=O)NNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-15(2)12-19(25)23-24-21(27)17-10-6-7-11-18(17)28-14-20(26)22-13-16-8-4-3-5-9-16/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyVYFPTGCRLAUKDF-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.28
Rot. Bonds8

About N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide

N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide (PubChem CID 18164498) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
PubChem CID18164498
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
SMILESCC(C)CC(=O)NNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-15(2)12-19(25)23-24-21(27)17-10-6-7-11-18(17)28-14-20(26)22-13-16-8-4-3-5-9-16/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyVYFPTGCRLAUKDF-UHFFFAOYSA-N
XLogP3.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176
N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide
CID 55341943
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N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 55922509
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CID 119170730
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460390
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide (CID 18164498) is N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide is CC(C)CC(=O)NNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide?
The InChIKey is VYFPTGCRLAUKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-15(2)12-19(25)23-24-21(27)17-10-6-7-11-18(17)28-14-20(26)22-13-16-8-4-3-5-9-16/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide?
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide has a molecular weight of 405.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 18164498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).