(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride

C18H25ClN2O2S — CID 119815755

IUPAC(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1ccc(-c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)s2)cc1.Cl
InChIInChI=1S/C18H24N2O2S.ClH/c1-18(2,3)16(19)17(21)20-11-14-9-10-15(23-14)12-5-7-13(22-4)8-6-12;/h5-10,16H,11,19H2,1-4H3,(H,20,21);1H/t16-;/m1./s1
InChIKeyZYWIYPFTTDYMNA-PKLMIRHRSA-N
MW368.93 g/mol
LogP3.84
Rot. Bonds5

About (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119815755) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119815755
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Name(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1ccc(-c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)s2)cc1.Cl
InChIInChI=1S/C18H24N2O2S.ClH/c1-18(2,3)16(19)17(21)20-11-14-9-10-15(23-14)12-5-7-13(22-4)8-6-12;/h5-10,16H,11,19H2,1-4H3,(H,20,21);1H/t16-;/m1./s1
InChIKeyZYWIYPFTTDYMNA-PKLMIRHRSA-N
XLogP3.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide
CID 119815756
2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]pentanamide
CID 119342011
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119342004
(2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride
CID 119709408
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
CID 119747949
N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111967817
cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 125118624
2-(cyclopropylmethylamino)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]acetamide
CID 119815758
3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004907
3-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]cyclopentane-1-carboxamide
CID 119815744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride (CID 119815755) is (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride is COc1ccc(-c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)s2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is ZYWIYPFTTDYMNA-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H24N2O2S.ClH/c1-18(2,3)16(19)17(21)20-11-14-9-10-15(23-14)12-5-7-13(22-4)8-6-12;/h5-10,16H,11,19H2,1-4H3,(H,20,21);1H/t16-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 368.93 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119815755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).