N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide

C26H39N3O3S — CID 55922509

IUPACN-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C26H39N3O3S/c1-20(2)12-13-25(31)28-14-16-29(17-15-28)26(32)22-10-6-7-11-23(22)33-19-24(30)27-18-21-8-4-3-5-9-21/h6-7,10-11,20-21H,3-5,8-9,12-19H2,1-2H3,(H,27,30)
InChIKeyHKWMXJBBVIEDNS-UHFFFAOYSA-N
MW473.68 g/mol
LogP4.20
Rot. Bonds9

About N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide

N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide (PubChem CID 55922509) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
PubChem CID55922509
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC NameN-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C26H39N3O3S/c1-20(2)12-13-25(31)28-14-16-29(17-15-28)26(32)22-10-6-7-11-23(22)33-19-24(30)27-18-21-8-4-3-5-9-21/h6-7,10-11,20-21H,3-5,8-9,12-19H2,1-2H3,(H,27,30)
InChIKeyHKWMXJBBVIEDNS-UHFFFAOYSA-N
XLogP4.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460390
N-(cyclohexylmethyl)-2-[2-(1,4-diazepane-1-carbonyl)phenyl]sulfanylacetamide
CID 119417722
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55800356
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18164498
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18160095
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
CID 119170730
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176
2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
CID 119622094
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide (CID 55922509) is N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide is CC(C)CCC(=O)N1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide?
The InChIKey is HKWMXJBBVIEDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-20(2)12-13-25(31)28-14-16-29(17-15-28)26(32)22-10-6-7-11-23(22)33-19-24(30)27-18-21-8-4-3-5-9-21/h6-7,10-11,20-21H,3-5,8-9,12-19H2,1-2H3,(H,27,30).
What are the key properties of N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide?
N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide has a molecular weight of 473.68 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 55922509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).