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

C31H38Cl3N7O5S — CID 172866969

IUPAC4-[[(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
SMILESCc1cc(N2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cl.Cl
InChIInChI=1S/C31H36ClN7O5S.2ClH/c1-20-15-23(38-7-9-39(10-8-38)27(41)19-37-11-13-45(43,44)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);2*1H/t26-;;/m1../s1
InChIKeyKVSCXMWEYLTMAR-FBHGDYMESA-N
MW727.12 g/mol
LogP3.25
Rot. Bonds8

About 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

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 (PubChem CID 172866969) has the molecular formula C31H38Cl3N7O5S and a molecular weight of 727.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID172866969
Molecular FormulaC31H38Cl3N7O5S
Molecular Weight727.12 g/mol
Exact Mass725.17
IUPAC Name4-[[(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
SMILESCc1cc(N2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cl.Cl
InChIInChI=1S/C31H36ClN7O5S.2ClH/c1-20-15-23(38-7-9-39(10-8-38)27(41)19-37-11-13-45(43,44)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);2*1H/t26-;;/m1../s1
InChIKeyKVSCXMWEYLTMAR-FBHGDYMESA-N
XLogP3.25
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.12
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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-[[(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-[[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
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
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-[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-[4-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960724
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is KVSCXMWEYLTMAR-FBHGDYMESA-N. The full InChI is InChI=1S/C31H36ClN7O5S.2ClH/c1-20-15-23(38-7-9-39(10-8-38)27(41)19-37-11-13-45(43,44)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);2*1H/t26-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 727.12 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172866969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).