3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C25H29ClN4O2S — CID 6616154

IUPAC3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C25H29ClN4O2S/c1-17-9-13-29(14-10-17)12-2-11-27-23(31)19-5-8-21-22(15-19)28-25(33)30(24(21)32)16-18-3-6-20(26)7-4-18/h3-8,15,17H,2,9-14,16H2,1H3,(H,27,31)(H,28,33)
InChIKeyDBDVPOWGJBLQMN-UHFFFAOYSA-N
MW485.05 g/mol
LogP4.61
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 6616154) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID6616154
Molecular FormulaC25H29ClN4O2S
Molecular Weight485.05 g/mol
Exact Mass484.17
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C25H29ClN4O2S/c1-17-9-13-29(14-10-17)12-2-11-27-23(31)19-5-8-21-22(15-19)28-25(33)30(24(21)32)16-18-3-6-20(26)7-4-18/h3-8,15,17H,2,9-14,16H2,1H3,(H,27,31)(H,28,33)
InChIKeyDBDVPOWGJBLQMN-UHFFFAOYSA-N
XLogP4.61
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 6616154) is 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DBDVPOWGJBLQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-17-9-13-29(14-10-17)12-2-11-27-23(31)19-5-8-21-22(15-19)28-25(33)30(24(21)32)16-18-3-6-20(26)7-4-18/h3-8,15,17H,2,9-14,16H2,1H3,(H,27,31)(H,28,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 485.05 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 6616154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).