1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

C26H30N5O3S+ — CID 3482282

IUPAC1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C26H29N5O3S/c27-24(34)26(30-14-4-1-5-15-30)12-16-29(17-13-26)22(32)18-8-10-19(11-9-18)31-23(33)20-6-2-3-7-21(20)28-25(31)35/h2-3,6-11H,1,4-5,12-17H2,(H2,27,34)(H,28,35)/p+1
InChIKeyUIKVEQYIVXEGKB-UHFFFAOYSA-O
MW492.63 g/mol
LogP1.58
Rot. Bonds4

About 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (PubChem CID 3482282) has the molecular formula C26H30N5O3S+ and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
PubChem CID3482282
Molecular FormulaC26H30N5O3S+
Molecular Weight492.63 g/mol
Exact Mass492.21
IUPAC Name1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C26H29N5O3S/c27-24(34)26(30-14-4-1-5-15-30)12-16-29(17-13-26)22(32)18-8-10-19(11-9-18)31-23(33)20-6-2-3-7-21(20)28-25(31)35/h2-3,6-11H,1,4-5,12-17H2,(H2,27,34)(H,28,35)/p+1
InChIKeyUIKVEQYIVXEGKB-UHFFFAOYSA-O
XLogP1.58
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (CID 3482282) is 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1.
What is the InChIKey of 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The InChIKey is UIKVEQYIVXEGKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N5O3S/c27-24(34)26(30-14-4-1-5-15-30)12-16-29(17-13-26)22(32)18-8-10-19(11-9-18)31-23(33)20-6-2-3-7-21(20)28-25(31)35/h2-3,6-11H,1,4-5,12-17H2,(H2,27,34)(H,28,35)/p+1.
What are the key properties of 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 3482282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).