N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide

C25H30N4O4S2 — CID 58760407

IUPACN-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCSc1nnc(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3s2)o1
InChIInChI=1S/C25H30N4O4S2/c1-14(2)12-18(21(30)24-28-29-25(33-24)34-3)27-22(31)16-9-5-6-10-17(16)26-23(32)20-13-15-8-4-7-11-19(15)35-20/h4,7-8,11,13-14,16-18H,5-6,9-10,12H2,1-3H3,(H,26,32)(H,27,31)/t16-,17+,18+/m1/s1
InChIKeyFAXHUPBCGSQQGA-SQNIBIBYSA-N
MW514.67 g/mol
LogP4.71
Rot. Bonds9

About N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide

N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 58760407) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID58760407
Molecular FormulaC25H30N4O4S2
Molecular Weight514.67 g/mol
Exact Mass514.17
IUPAC NameN-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCSc1nnc(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3s2)o1
InChIInChI=1S/C25H30N4O4S2/c1-14(2)12-18(21(30)24-28-29-25(33-24)34-3)27-22(31)16-9-5-6-10-17(16)26-23(32)20-13-15-8-4-7-11-19(15)35-20/h4,7-8,11,13-14,16-18H,5-6,9-10,12H2,1-3H3,(H,26,32)(H,27,31)/t16-,17+,18+/m1/s1
InChIKeyFAXHUPBCGSQQGA-SQNIBIBYSA-N
XLogP4.71
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide (CID 58760407) is N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide is CSc1nnc(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3s2)o1.
What is the InChIKey of N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FAXHUPBCGSQQGA-SQNIBIBYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-14(2)12-18(21(30)24-28-29-25(33-24)34-3)27-22(31)16-9-5-6-10-17(16)26-23(32)20-13-15-8-4-7-11-19(15)35-20/h4,7-8,11,13-14,16-18H,5-6,9-10,12H2,1-3H3,(H,26,32)(H,27,31)/t16-,17+,18+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58760407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).