cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide

C24H37N5O4S — CID 58760352

IUPACcis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C#CCN(C)C)C(=O)c1nnc(SC(C)C)o1
InChIInChI=1S/C24H37N5O4S/c1-15(2)14-19(21(31)23-27-28-24(33-23)34-16(3)4)26-22(32)17-10-7-8-11-18(17)25-20(30)12-9-13-29(5)6/h15-19H,7-8,10-11,13-14H2,1-6H3,(H,25,30)(H,26,32)/t17-,18+,19?/m1/s1
InChIKeyKSGZWFRUAITWEX-YTYFACEESA-N
MW491.66 g/mol
LogP2.52
Rot. Bonds10

About cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide

cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide (PubChem CID 58760352) has the molecular formula C24H37N5O4S and a molecular weight of 491.66 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide
PubChem CID58760352
Molecular FormulaC24H37N5O4S
Molecular Weight491.66 g/mol
Exact Mass491.26
IUPAC Namecis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C#CCN(C)C)C(=O)c1nnc(SC(C)C)o1
InChIInChI=1S/C24H37N5O4S/c1-15(2)14-19(21(31)23-27-28-24(33-23)34-16(3)4)26-22(32)17-10-7-8-11-18(17)25-20(30)12-9-13-29(5)6/h15-19H,7-8,10-11,13-14H2,1-6H3,(H,25,30)(H,26,32)/t17-,18+,19?/m1/s1
InChIKeyKSGZWFRUAITWEX-YTYFACEESA-N
XLogP2.52
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide (CID 58760352) is cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide is CC(C)CC(NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C#CCN(C)C)C(=O)c1nnc(SC(C)C)o1.
What is the InChIKey of cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is KSGZWFRUAITWEX-YTYFACEESA-N. The full InChI is InChI=1S/C24H37N5O4S/c1-15(2)14-19(21(31)23-27-28-24(33-23)34-16(3)4)26-22(32)17-10-7-8-11-18(17)25-20(30)12-9-13-29(5)6/h15-19H,7-8,10-11,13-14H2,1-6H3,(H,25,30)(H,26,32)/t17-,18+,19?/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide?
cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58760352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).