N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide

C20H32N2OS — CID 89073752

IUPACN-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide
SMILESCC(C)SNC1=CCC(C(=O)NC2CC=C3CCCC3[C@@H]2C)CC1
InChIInChI=1S/C20H32N2OS/c1-13(2)24-22-17-10-7-16(8-11-17)20(23)21-19-12-9-15-5-4-6-18(15)14(19)3/h9-10,13-14,16,18-19,22H,4-8,11-12H2,1-3H3,(H,21,23)/t14-,16?,18?,19?/m0/s1
InChIKeyVKDKTZNWHPQRRN-ITNQBOATSA-N
MW348.56 g/mol
LogP4.57
Rot. Bonds5

About N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide

N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide (PubChem CID 89073752) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide
PubChem CID89073752
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC NameN-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide
SMILESCC(C)SNC1=CCC(C(=O)NC2CC=C3CCCC3[C@@H]2C)CC1
InChIInChI=1S/C20H32N2OS/c1-13(2)24-22-17-10-7-16(8-11-17)20(23)21-19-12-9-15-5-4-6-18(15)14(19)3/h9-10,13-14,16,18-19,22H,4-8,11-12H2,1-3H3,(H,21,23)/t14-,16?,18?,19?/m0/s1
InChIKeyVKDKTZNWHPQRRN-ITNQBOATSA-N
XLogP4.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide with MolForge

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Related Compounds

N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide
CID 70892607
N-[(3aR)-2,4-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(methylamino)pentanamide
CID 70974378
N-(4-cyclohexylcyclohex-3-en-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974499
N-(4,5-dimethyl-1,2,3,3a,4,6-hexahydroinden-5-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 71040377
5-(tert-butylsulfinylamino)-N-[(4S)-4,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl]pentanamide
CID 71040475

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide (CID 89073752) is N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide is CC(C)SNC1=CCC(C(=O)NC2CC=C3CCCC3[C@@H]2C)CC1.
What is the InChIKey of N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide?
The InChIKey is VKDKTZNWHPQRRN-ITNQBOATSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-13(2)24-22-17-10-7-16(8-11-17)20(23)21-19-12-9-15-5-4-6-18(15)14(19)3/h9-10,13-14,16,18-19,22H,4-8,11-12H2,1-3H3,(H,21,23)/t14-,16?,18?,19?/m0/s1.
What are the key properties of N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide?
N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide has a molecular weight of 348.56 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 89073752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).