N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C28H29N5O2S — CID 60510941

IUPACN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)ccc2c1=O
InChIInChI=1S/C28H29N5O2S/c1-31-27(35)24-12-9-22(17-25(24)30-28(31)36)26(34)29-23-10-7-21(8-11-23)19-33-15-13-32(14-16-33)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3,(H,29,34)(H,30,36)
InChIKeyMTCMPESLUABZNC-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 60510941) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID60510941
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)ccc2c1=O
InChIInChI=1S/C28H29N5O2S/c1-31-27(35)24-12-9-22(17-25(24)30-28(31)36)26(34)29-23-10-7-21(8-11-23)19-33-15-13-32(14-16-33)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3,(H,29,34)(H,30,36)
InChIKeyMTCMPESLUABZNC-UHFFFAOYSA-N
XLogP4.17
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Related Compounds

3-ethyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60517563
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30268622
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27671511
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24548099
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 60510941) is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)Nc3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)ccc2c1=O.
What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is MTCMPESLUABZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-31-27(35)24-12-9-22(17-25(24)30-28(31)36)26(34)29-23-10-7-21(8-11-23)19-33-15-13-32(14-16-33)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3,(H,29,34)(H,30,36).
What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 60510941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).