N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

C25H35NO3S — CID 170327266

IUPACN-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2cccs2)cc1
InChIInChI=1S/C25H35NO3S/c1-19(2)25(13-15-29-24(3,4)18-25)12-14-26(23(27)22-7-6-16-30-22)17-20-8-10-21(28-5)11-9-20/h6-11,16,19H,12-15,17-18H2,1-5H3
InChIKeyHBEZMXHVZRILIB-UHFFFAOYSA-N
MW429.63 g/mol
LogP6.02
Rot. Bonds8

About N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 170327266) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID170327266
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC NameN-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2cccs2)cc1
InChIInChI=1S/C25H35NO3S/c1-19(2)25(13-15-29-24(3,4)18-25)12-14-26(23(27)22-7-6-16-30-22)17-20-8-10-21(28-5)11-9-20/h6-11,16,19H,12-15,17-18H2,1-5H3
InChIKeyHBEZMXHVZRILIB-UHFFFAOYSA-N
XLogP6.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]propanamide
CID 3471275
N-[2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7714420
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3761760
ethyl 5-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931601
N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide
CID 40815429
4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid
CID 176886368
2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid
CID 1034525
ethyl 4-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091567
N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 1457697
N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide
CID 1147415
N-(furan-2-ylmethyl)-N-[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 39377991
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7664418

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 170327266) is N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is HBEZMXHVZRILIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-19(2)25(13-15-29-24(3,4)18-25)12-14-26(23(27)22-7-6-16-30-22)17-20-8-10-21(28-5)11-9-20/h6-11,16,19H,12-15,17-18H2,1-5H3.
What are the key properties of N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 429.63 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 170327266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).