2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide

C22H26N2O4S — CID 70088479

IUPAC2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide
SMILESCc1cc(C(=O)NCc2cc3c(cc2C)OCO3)c(NC(=O)C2CCCCC2)s1
InChIInChI=1S/C22H26N2O4S/c1-13-8-18-19(28-12-27-18)10-16(13)11-23-21(26)17-9-14(2)29-22(17)24-20(25)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCTQYGRYBXTWQMG-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.54
Rot. Bonds5

About 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide

2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide (PubChem CID 70088479) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide
PubChem CID70088479
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide
SMILESCc1cc(C(=O)NCc2cc3c(cc2C)OCO3)c(NC(=O)C2CCCCC2)s1
InChIInChI=1S/C22H26N2O4S/c1-13-8-18-19(28-12-27-18)10-16(13)11-23-21(26)17-9-14(2)29-22(17)24-20(25)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCTQYGRYBXTWQMG-UHFFFAOYSA-N
XLogP4.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 22133036
carbonic acid;2-(cyclohexanecarbonylamino)-N-[(4-fluorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 70089760
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide
CID 70086267
2-(cyclopropylamino)-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]acetamide
CID 115158478
2-(cyclohexanecarbonylamino)-N-[(3,4-dimethoxyphenyl)methyl]-5-ethylthiophene-3-carboxamide
CID 70219372
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338
N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide
CID 5176146
2,5-dimethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]thiophene-3-carboxamide
CID 24551030
N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 53145983
3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115180595
ethyl 2-(cyclohexanecarbonylamino)-5-propylthiophene-3-carboxylate
CID 46095143
(2S)-1-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 126831875

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide?
The IUPAC name of 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide (CID 70088479) is 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide is Cc1cc(C(=O)NCc2cc3c(cc2C)OCO3)c(NC(=O)C2CCCCC2)s1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide?
The InChIKey is CTQYGRYBXTWQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-13-8-18-19(28-12-27-18)10-16(13)11-23-21(26)17-9-14(2)29-22(17)24-20(25)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide?
2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 70088479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).