4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde

C22H29N5OS — CID 58010361

IUPAC4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCn1cc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCN(C=O)CC2)cn1
InChIInChI=1S/C22H29N5OS/c1-22(2,3)21-24-19-11-17(29-18-12-23-25(4)14-18)5-6-20(19)27(21)13-16-7-9-26(15-28)10-8-16/h5-6,11-12,14-16H,7-10,13H2,1-4H3
InChIKeyVJCYDSHVHQHZAH-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.09
Rot. Bonds5

About 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde

4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 58010361) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
PubChem CID58010361
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCn1cc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCN(C=O)CC2)cn1
InChIInChI=1S/C22H29N5OS/c1-22(2,3)21-24-19-11-17(29-18-12-23-25(4)14-18)5-6-20(19)27(21)13-16-7-9-26(15-28)10-8-16/h5-6,11-12,14-16H,7-10,13H2,1-4H3
InChIKeyVJCYDSHVHQHZAH-UHFFFAOYSA-N
XLogP4.09
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde (CID 58010361) is 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde is Cn1cc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCN(C=O)CC2)cn1.
What is the InChIKey of 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The InChIKey is VJCYDSHVHQHZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-22(2,3)21-24-19-11-17(29-18-12-23-25(4)14-18)5-6-20(19)27(21)13-16-7-9-26(15-28)10-8-16/h5-6,11-12,14-16H,7-10,13H2,1-4H3.
What are the key properties of 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 411.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 58010361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).