N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide

C22H29NO2S — CID 1427142

IUPACN-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide
SMILESCC1(C)C[C@H]([C@H](CCNC(=O)c2cccs2)Cc2ccccc2)CCO1
InChIInChI=1S/C22H29NO2S/c1-22(2)16-19(11-13-25-22)18(15-17-7-4-3-5-8-17)10-12-23-21(24)20-9-6-14-26-20/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyWJCLVGYMVXGTON-RTBURBONSA-N
MW371.55 g/mol
LogP4.93
Rot. Bonds7

About N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide

N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide (PubChem CID 1427142) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide
PubChem CID1427142
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC NameN-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide
SMILESCC1(C)C[C@H]([C@H](CCNC(=O)c2cccs2)Cc2ccccc2)CCO1
InChIInChI=1S/C22H29NO2S/c1-22(2)16-19(11-13-25-22)18(15-17-7-4-3-5-8-17)10-12-23-21(24)20-9-6-14-26-20/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyWJCLVGYMVXGTON-RTBURBONSA-N
XLogP4.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 80506792
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CID 75471381
N-benzylthiophene-2-carboxamide
CID 574227
N-[2-(benzylamino)ethyl]thiophene-2-carboxamide
CID 47148638
N-[2-[acetyl(benzyl)amino]ethyl]thiophene-2-carboxamide
CID 113053992
(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
CID 40634731
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]thiophene-2-carboxamide
CID 95740854
N-[(3R)-3-(furan-2-yl)-3-phenylpropyl]thiophene-2-carboxamide
CID 940351
N-[[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 86998391
N-[(3R)-3-(thiophene-2-carbonylamino)pentyl]thiophene-2-carboxamide
CID 40625219
N-[2-[acetyl(cyclopentyl)amino]ethyl]thiophene-2-carboxamide
CID 113052781
N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide
CID 2877801

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide (CID 1427142) is N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide is CC1(C)C[C@H]([C@H](CCNC(=O)c2cccs2)Cc2ccccc2)CCO1.
What is the InChIKey of N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide?
The InChIKey is WJCLVGYMVXGTON-RTBURBONSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-22(2)16-19(11-13-25-22)18(15-17-7-4-3-5-8-17)10-12-23-21(24)20-9-6-14-26-20/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,23,24)/t18-,19-/m1/s1.
What are the key properties of N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide?
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide has a molecular weight of 371.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide is sourced from PubChem (CID 1427142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).