N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide

C22H30N4O4S — CID 69277661

IUPACN-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
SMILESCC(CCNC(=O)c1cc2ccccc2s1)CC(=O)N1CCN(C(=O)[C@@H](N)CO)CC1
InChIInChI=1S/C22H30N4O4S/c1-15(6-7-24-21(29)19-13-16-4-2-3-5-18(16)31-19)12-20(28)25-8-10-26(11-9-25)22(30)17(23)14-27/h2-5,13,15,17,27H,6-12,14,23H2,1H3,(H,24,29)/t15?,17-/m0/s1
InChIKeyKWQGPTPKBZTWJC-LWKPJOBUSA-N
MW446.57 g/mol
LogP1.04
Rot. Bonds8

About N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide

N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 69277661) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
PubChem CID69277661
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
SMILESCC(CCNC(=O)c1cc2ccccc2s1)CC(=O)N1CCN(C(=O)[C@@H](N)CO)CC1
InChIInChI=1S/C22H30N4O4S/c1-15(6-7-24-21(29)19-13-16-4-2-3-5-18(16)31-19)12-20(28)25-8-10-26(11-9-25)22(30)17(23)14-27/h2-5,13,15,17,27H,6-12,14,23H2,1H3,(H,24,29)/t15?,17-/m0/s1
InChIKeyKWQGPTPKBZTWJC-LWKPJOBUSA-N
XLogP1.04
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 167845142
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-[5-[4-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-2-methylaziridine-2-carbonyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
CID 87763100
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 51073450
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 110209283
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide (CID 69277661) is N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide is CC(CCNC(=O)c1cc2ccccc2s1)CC(=O)N1CCN(C(=O)[C@@H](N)CO)CC1.
What is the InChIKey of N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KWQGPTPKBZTWJC-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-15(6-7-24-21(29)19-13-16-4-2-3-5-18(16)31-19)12-20(28)25-8-10-26(11-9-25)22(30)17(23)14-27/h2-5,13,15,17,27H,6-12,14,23H2,1H3,(H,24,29)/t15?,17-/m0/s1.
What are the key properties of N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?
N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 69277661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).