N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide

C24H28N2OS — CID 68948097

IUPACN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C24H28N2OS/c1-17(14-18-8-2-3-9-18)25-16-20-11-4-6-12-21(20)26-24(27)23-15-19-10-5-7-13-22(19)28-23/h4-7,10-13,15,17-18,25H,2-3,8-9,14,16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyCRFRVTMXXVLAHH-KRWDZBQOSA-N
MW392.57 g/mol
LogP6.21
Rot. Bonds7

About N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 68948097) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID68948097
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC NameN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C24H28N2OS/c1-17(14-18-8-2-3-9-18)25-16-20-11-4-6-12-21(20)26-24(27)23-15-19-10-5-7-13-22(19)28-23/h4-7,10-13,15,17-18,25H,2-3,8-9,14,16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyCRFRVTMXXVLAHH-KRWDZBQOSA-N
XLogP6.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide
CID 11978721
N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]pyridine-4-carboxamide
CID 68951696
N-[2-[(1-cyclopropylpropan-2-ylamino)methyl]phenyl]acetamide
CID 66418079
5-bromo-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]furan-2-carboxamide;hydrochloride
CID 68949106
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-(2,4-dichlorophenyl)urea
CID 68953823
N-[(2S)-1-amino-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199386
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
CID 87633689
1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 87632933
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
1-(4-chlorophenyl)sulfonyl-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 68950856

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide (CID 68948097) is N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide is C[C@@H](CC1CCCC1)NCc1ccccc1NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CRFRVTMXXVLAHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-17(14-18-8-2-3-9-18)25-16-20-11-4-6-12-21(20)26-24(27)23-15-19-10-5-7-13-22(19)28-23/h4-7,10-13,15,17-18,25H,2-3,8-9,14,16H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 392.57 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 68948097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).