methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

C21H23N5O3S — CID 169210882

IUPACmethyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(N4CCN(C(C)=O)CC4)cc3)cc2[nH]1
InChIInChI=1S/C21H23N5O3S/c1-14(27)25-9-11-26(12-10-25)15-3-5-16(6-4-15)30-17-7-8-18-19(13-17)23-20(22-18)24-21(28)29-2/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24,28)
InChIKeyKYZHCRDZQLFRIU-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.56
Rot. Bonds4

About methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 169210882) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID169210882
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Namemethyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(N4CCN(C(C)=O)CC4)cc3)cc2[nH]1
InChIInChI=1S/C21H23N5O3S/c1-14(27)25-9-11-26(12-10-25)15-3-5-16(6-4-15)30-17-7-8-18-19(13-17)23-20(22-18)24-21(28)29-2/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24,28)
InChIKeyKYZHCRDZQLFRIU-UHFFFAOYSA-N
XLogP3.56
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
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methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
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methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
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methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11750480
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 69412947
[6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 170258579
1-[4-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 103597100
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 6460760
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 169210882) is methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3ccc(N4CCN(C(C)=O)CC4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is KYZHCRDZQLFRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14(27)25-9-11-26(12-10-25)15-3-5-16(6-4-15)30-17-7-8-18-19(13-17)23-20(22-18)24-21(28)29-2/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24,28).
What are the key properties of methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 425.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 169210882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).