(2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride

C17H30ClN3O3S2 — CID 119802258

IUPAC(2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)s1.Cl
InChIInChI=1S/C17H29N3O3S2.ClH/c1-13(2)12-15(18)17(21)19-9-8-14-6-7-16(24-14)25(22,23)20-10-4-3-5-11-20;/h6-7,13,15H,3-5,8-12,18H2,1-2H3,(H,19,21);1H/t15-;/m0./s1
InChIKeyZDASYBQYEJXAKH-RSAXXLAASA-N
MW424.03 g/mol
LogP2.38
Rot. Bonds8

About (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride

(2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride (PubChem CID 119802258) has the molecular formula C17H30ClN3O3S2 and a molecular weight of 424.03 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride
PubChem CID119802258
Molecular FormulaC17H30ClN3O3S2
Molecular Weight424.03 g/mol
Exact Mass423.14
IUPAC Name(2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)s1.Cl
InChIInChI=1S/C17H29N3O3S2.ClH/c1-13(2)12-15(18)17(21)19-9-8-14-6-7-16(24-14)25(22,23)20-10-4-3-5-11-20;/h6-7,13,15H,3-5,8-12,18H2,1-2H3,(H,19,21);1H/t15-;/m0./s1
InChIKeyZDASYBQYEJXAKH-RSAXXLAASA-N
XLogP2.38
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.03
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]propanamide;hydrochloride
CID 119334218
4-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119334238
4-(methylamino)-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119802226
N-(3-aminobutyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119497975
4-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]butanamide
CID 119334239
2-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]benzamide;hydrochloride
CID 119945738
2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide
CID 36973453
2-(2-methoxyethylamino)-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]acetamide
CID 119802253
2-amino-3-methoxy-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]propanamide;hydrochloride
CID 120984439
(2S)-2-amino-4-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pentanamide;hydrochloride
CID 119690168
N-(3-aminopropyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119407534
N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119548449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride (CID 119802258) is (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)s1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride?
The InChIKey is ZDASYBQYEJXAKH-RSAXXLAASA-N. The full InChI is InChI=1S/C17H29N3O3S2.ClH/c1-13(2)12-15(18)17(21)19-9-8-14-6-7-16(24-14)25(22,23)20-10-4-3-5-11-20;/h6-7,13,15H,3-5,8-12,18H2,1-2H3,(H,19,21);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride?
(2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride has a molecular weight of 424.03 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride is sourced from PubChem (CID 119802258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).