methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

C21H17N5O3S — CID 11750480

IUPACmethyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)c4cccnc4)cc3)cc2[nH]1
InChIInChI=1S/C21H17N5O3S/c1-29-21(28)26-20-24-17-9-8-16(11-18(17)25-20)30-15-6-4-14(5-7-15)23-19(27)13-3-2-10-22-12-13/h2-12H,1H3,(H,23,27)(H2,24,25,26,28)
InChIKeyFFNGTFFXXZITET-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.54
Rot. Bonds5

About methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 11750480) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID11750480
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Namemethyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)c4cccnc4)cc3)cc2[nH]1
InChIInChI=1S/C21H17N5O3S/c1-29-21(28)26-20-24-17-9-8-16(11-18(17)25-20)30-15-6-4-14(5-7-15)23-19(27)13-3-2-10-22-12-13/h2-12H,1H3,(H,23,27)(H2,24,25,26,28)
InChIKeyFFNGTFFXXZITET-UHFFFAOYSA-N
XLogP4.54
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 13484916
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181
methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 88846458
methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 70629928
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 22022416
methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 169210882
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 163265329
methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 69412947
N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053
N-[4-[6-[(2,6-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]pyridine-3-carboxamide
CID 20694978

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 11750480) is methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)c4cccnc4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is FFNGTFFXXZITET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-29-21(28)26-20-24-17-9-8-16(11-18(17)25-20)30-15-6-4-14(5-7-15)23-19(27)13-3-2-10-22-12-13/h2-12H,1H3,(H,23,27)(H2,24,25,26,28).
What are the key properties of methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 419.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11750480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).