1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide

C27H32N6O2S — CID 126479214

IUPAC1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CCN(C(=O)c3ccc(CNc4nc(=S)[nH]c5ccccc45)cc3)CC2)CC1
InChIInChI=1S/C27H32N6O2S/c28-24(34)19-9-13-32(14-10-19)21-11-15-33(16-12-21)26(35)20-7-5-18(6-8-20)17-29-25-22-3-1-2-4-23(22)30-27(36)31-25/h1-8,19,21H,9-17H2,(H2,28,34)(H2,29,30,31,36)
InChIKeySXLSMPFCWNETRH-UHFFFAOYSA-N
MW504.66 g/mol
LogP3.71
Rot. Bonds6

About 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide

1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide (PubChem CID 126479214) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide
PubChem CID126479214
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CCN(C(=O)c3ccc(CNc4nc(=S)[nH]c5ccccc45)cc3)CC2)CC1
InChIInChI=1S/C27H32N6O2S/c28-24(34)19-9-13-32(14-10-19)21-11-15-33(16-12-21)26(35)20-7-5-18(6-8-20)17-29-25-22-3-1-2-4-23(22)30-27(36)31-25/h1-8,19,21H,9-17H2,(H2,28,34)(H2,29,30,31,36)
InChIKeySXLSMPFCWNETRH-UHFFFAOYSA-N
XLogP3.71
TPSA107.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide (CID 126479214) is 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2CCN(C(=O)c3ccc(CNc4nc(=S)[nH]c5ccccc45)cc3)CC2)CC1.
What is the InChIKey of 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide?
The InChIKey is SXLSMPFCWNETRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c28-24(34)19-9-13-32(14-10-19)21-11-15-33(16-12-21)26(35)20-7-5-18(6-8-20)17-29-25-22-3-1-2-4-23(22)30-27(36)31-25/h1-8,19,21H,9-17H2,(H2,28,34)(H2,29,30,31,36).
What are the key properties of 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide?
1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 126479214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).