N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide

C29H30ClN7O2 — CID 59785224

IUPACN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4ccc(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cc4[nH]3)nc12
InChIInChI=1S/C29H30ClN7O2/c1-17-12-21(37-10-8-36(2)9-11-37)15-24-26(17)35-28(34-24)27-32-22-7-6-19(14-23(22)33-27)29(39)31-16-25(38)18-4-3-5-20(30)13-18/h3-7,12-15,25,38H,8-11,16H2,1-2H3,(H,31,39)(H,32,33)(H,34,35)/t25-/m1/s1
InChIKeyHMDFZRXTFCMRDP-RUZDIDTESA-N
MW544.06 g/mol
LogP4.28
Rot. Bonds6

About N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide

N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 59785224) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID59785224
Molecular FormulaC29H30ClN7O2
Molecular Weight544.06 g/mol
Exact Mass543.21
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4ccc(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cc4[nH]3)nc12
InChIInChI=1S/C29H30ClN7O2/c1-17-12-21(37-10-8-36(2)9-11-37)15-24-26(17)35-28(34-24)27-32-22-7-6-19(14-23(22)33-27)29(39)31-16-25(38)18-4-3-5-20(30)13-18/h3-7,12-15,25,38H,8-11,16H2,1-2H3,(H,31,39)(H,32,33)(H,34,35)/t25-/m1/s1
InChIKeyHMDFZRXTFCMRDP-RUZDIDTESA-N
XLogP4.28
TPSA113.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide (CID 59785224) is N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide is Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4ccc(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cc4[nH]3)nc12.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HMDFZRXTFCMRDP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-17-12-21(37-10-8-36(2)9-11-37)15-24-26(17)35-28(34-24)27-32-22-7-6-19(14-23(22)33-27)29(39)31-16-25(38)18-4-3-5-20(30)13-18/h3-7,12-15,25,38H,8-11,16H2,1-2H3,(H,31,39)(H,32,33)(H,34,35)/t25-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 544.06 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59785224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).