6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C22H29ClN4O3S — CID 23540247

IUPAC6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CO)NC(=O)c3cc4ccc(Cl)cc4s3)CC2)CC1
InChIInChI=1S/C22H29ClN4O3S/c1-25-6-4-17(5-7-25)26-8-10-27(11-9-26)22(30)18(14-28)24-21(29)20-12-15-2-3-16(23)13-19(15)31-20/h2-3,12-13,17-18,28H,4-11,14H2,1H3,(H,24,29)/t18-/m1/s1
InChIKeyUMWFNXFXBFYICW-GOSISDBHSA-N
MW465.02 g/mol
LogP1.88
Rot. Bonds5

About 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 23540247) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID23540247
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CO)NC(=O)c3cc4ccc(Cl)cc4s3)CC2)CC1
InChIInChI=1S/C22H29ClN4O3S/c1-25-6-4-17(5-7-25)26-8-10-27(11-9-26)22(30)18(14-28)24-21(29)20-12-15-2-3-16(23)13-19(15)31-20/h2-3,12-13,17-18,28H,4-11,14H2,1H3,(H,24,29)/t18-/m1/s1
InChIKeyUMWFNXFXBFYICW-GOSISDBHSA-N
XLogP1.88
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 87713755
5-chloro-N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 23540223
N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 91226832
N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-1H-indole-6-carboxamide
CID 91458970
6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468
N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 167845142
5-chloro-N-[(2R)-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide;hydrochloride
CID 69142306
N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride
CID 21060590
3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 69106564
N-[1-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 85045795
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-chloro-1-benzothiophene-2-carboxamide
CID 75465352
N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 23630422

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 23540247) is 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is CN1CCC(N2CCN(C(=O)[C@@H](CO)NC(=O)c3cc4ccc(Cl)cc4s3)CC2)CC1.
What is the InChIKey of 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is UMWFNXFXBFYICW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-25-6-4-17(5-7-25)26-8-10-27(11-9-26)22(30)18(14-28)24-21(29)20-12-15-2-3-16(23)13-19(15)31-20/h2-3,12-13,17-18,28H,4-11,14H2,1H3,(H,24,29)/t18-/m1/s1.
What are the key properties of 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 465.02 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2R)-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23540247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).