1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide

C28H24ClN5O2S — CID 3426106

IUPAC1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(c2)nc(SCc2ccccc2Cl)n2c4ccccc4nc32)CC1
InChIInChI=1S/C28H24ClN5O2S/c29-21-6-2-1-5-19(21)16-37-28-32-23-15-18(27(36)33-13-11-17(12-14-33)25(30)35)9-10-20(23)26-31-22-7-3-4-8-24(22)34(26)28/h1-10,15,17H,11-14,16H2,(H2,30,35)
InChIKeyQTNUMZPYEKGKBT-UHFFFAOYSA-N
MW530.05 g/mol
LogP5.32
Rot. Bonds5

About 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide

1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide (PubChem CID 3426106) has the molecular formula C28H24ClN5O2S and a molecular weight of 530.05 g/mol. Its IUPAC name is 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide
PubChem CID3426106
Molecular FormulaC28H24ClN5O2S
Molecular Weight530.05 g/mol
Exact Mass529.13
IUPAC Name1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(c2)nc(SCc2ccccc2Cl)n2c4ccccc4nc32)CC1
InChIInChI=1S/C28H24ClN5O2S/c29-21-6-2-1-5-19(21)16-37-28-32-23-15-18(27(36)33-13-11-17(12-14-33)25(30)35)9-10-20(23)26-31-22-7-3-4-8-24(22)34(26)28/h1-10,15,17H,11-14,16H2,(H2,30,35)
InChIKeyQTNUMZPYEKGKBT-UHFFFAOYSA-N
XLogP5.32
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4605488
1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4058956
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
CID 24526913
1-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 33245612
1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxamide
CID 80948574
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidine-4-carboxamide
CID 122703075
6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370129
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-morpholin-4-ylethanone
CID 3949436
ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42972638
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2,3-dichlorophenyl)acetamide
CID 3959698
1-(4-chloro-3-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 31307506
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-cyclopentylacetamide
CID 5025656

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide (CID 3426106) is 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc3c(c2)nc(SCc2ccccc2Cl)n2c4ccccc4nc32)CC1.
What is the InChIKey of 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is QTNUMZPYEKGKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2S/c29-21-6-2-1-5-19(21)16-37-28-32-23-15-18(27(36)33-13-11-17(12-14-33)25(30)35)9-10-20(23)26-31-22-7-3-4-8-24(22)34(26)28/h1-10,15,17H,11-14,16H2,(H2,30,35).
What are the key properties of 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide?
1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 530.05 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 3426106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).