N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C26H30N4O2S — CID 60551910

IUPACN-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCC(c3ccccc3)N3CCC(C)CC3)ccc2c1=O
InChIInChI=1S/C26H30N4O2S/c1-3-13-30-25(32)21-10-9-20(16-22(21)28-26(30)33)24(31)27-17-23(19-7-5-4-6-8-19)29-14-11-18(2)12-15-29/h3-10,16,18,23H,1,11-15,17H2,2H3,(H,27,31)(H,28,33)
InChIKeyKBFFDOWWLMMNFI-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.45
Rot. Bonds7

About N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 60551910) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID60551910
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCC(c3ccccc3)N3CCC(C)CC3)ccc2c1=O
InChIInChI=1S/C26H30N4O2S/c1-3-13-30-25(32)21-10-9-20(16-22(21)28-26(30)33)24(31)27-17-23(19-7-5-4-6-8-19)29-14-11-18(2)12-15-29/h3-10,16,18,23H,1,11-15,17H2,2H3,(H,27,31)(H,28,33)
InChIKeyKBFFDOWWLMMNFI-UHFFFAOYSA-N
XLogP4.45
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 60551910) is N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NCC(c3ccccc3)N3CCC(C)CC3)ccc2c1=O.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is KBFFDOWWLMMNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-3-13-30-25(32)21-10-9-20(16-22(21)28-26(30)33)24(31)27-17-23(19-7-5-4-6-8-19)29-14-11-18(2)12-15-29/h3-10,16,18,23H,1,11-15,17H2,2H3,(H,27,31)(H,28,33).
What are the key properties of N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 60551910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).