4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride

C31H37Cl2N7O4S — CID 169428263

IUPAC4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride
SMILESCc1cc(N2CCN(C(=O)CN3CCS(=O)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cl
InChIInChI=1S/C31H36ClN7O4S.ClH/c1-20-15-23(38-7-9-39(10-8-38)27(41)19-37-11-13-44(43)14-12-37)17-25-29(20)36-30(35-25)28-24(5-6-33-31(28)42)34-18-26(40)21-3-2-4-22(32)16-21;/h2-6,15-17,26,40H,7-14,18-19H2,1H3,(H,35,36)(H2,33,34,42);1H/t26-;/m1./s1
InChIKeyPGLFNYBSNFTHFN-UFTMZEDQSA-N
MW674.66 g/mol
LogP3.16
Rot. Bonds8

About 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride (PubChem CID 169428263) has the molecular formula C31H37Cl2N7O4S and a molecular weight of 674.66 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride
PubChem CID169428263
Molecular FormulaC31H37Cl2N7O4S
Molecular Weight674.66 g/mol
Exact Mass673.20
IUPAC Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride
SMILESCc1cc(N2CCN(C(=O)CN3CCS(=O)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cl
InChIInChI=1S/C31H36ClN7O4S.ClH/c1-20-15-23(38-7-9-39(10-8-38)27(41)19-37-11-13-44(43)14-12-37)17-25-29(20)36-30(35-25)28-24(5-6-33-31(28)42)34-18-26(40)21-3-2-4-22(32)16-21;/h2-6,15-17,26,40H,7-14,18-19H2,1H3,(H,35,36)(H2,33,34,42);1H/t26-;/m1./s1
InChIKeyPGLFNYBSNFTHFN-UFTMZEDQSA-N
XLogP3.16
TPSA137.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.66
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride with MolForge

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Related Compounds

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
CID 172866969
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681848
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681927
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfinylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135553415
4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137105859
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
CID 161204717
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681766
N-[1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]acetamide
CID 135681879
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(dimethylamino)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960717
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137229569
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960727
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960724

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride?
The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride (CID 169428263) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride?
The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride is Cc1cc(N2CCN(C(=O)CN3CCS(=O)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cl.
What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride?
The InChIKey is PGLFNYBSNFTHFN-UFTMZEDQSA-N. The full InChI is InChI=1S/C31H36ClN7O4S.ClH/c1-20-15-23(38-7-9-39(10-8-38)27(41)19-37-11-13-44(43)14-12-37)17-25-29(20)36-30(35-25)28-24(5-6-33-31(28)42)34-18-26(40)21-3-2-4-22(32)16-21;/h2-6,15-17,26,40H,7-14,18-19H2,1H3,(H,35,36)(H2,33,34,42);1H/t26-;/m1./s1.
What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride?
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride has a molecular weight of 674.66 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[2-(1-oxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 169428263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).