N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C22H28N4O2S2 — CID 112783695

IUPACN-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CSc2nc3ccccc3c(=O)n2C(C)CCCC(C)C)cs1
InChIInChI=1S/C22H28N4O2S2/c1-14(2)8-7-9-15(3)26-20(28)18-10-5-6-11-19(18)25-22(26)30-13-17-12-29-21(24-17)23-16(4)27/h5-6,10-12,14-15H,7-9,13H2,1-4H3,(H,23,24,27)
InChIKeyBHEIKTYSKOTSMC-UHFFFAOYSA-N
MW444.63 g/mol
LogP5.49
Rot. Bonds9

About N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 112783695) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID112783695
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CSc2nc3ccccc3c(=O)n2C(C)CCCC(C)C)cs1
InChIInChI=1S/C22H28N4O2S2/c1-14(2)8-7-9-15(3)26-20(28)18-10-5-6-11-19(18)25-22(26)30-13-17-12-29-21(24-17)23-16(4)27/h5-6,10-12,14-15H,7-9,13H2,1-4H3,(H,23,24,27)
InChIKeyBHEIKTYSKOTSMC-UHFFFAOYSA-N
XLogP5.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

N-butan-2-yl-2-[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112783702
N-(methylcarbamoyl)-2-[3-[(2R)-6-methylheptan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7904127
N-[4-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 40791481
3-[(2S)-1-methoxypropan-2-yl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2110657
methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 24680740
N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 4859048
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
N-[4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 29437348
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
N-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112779793
2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one
CID 175652030
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 112783695) is N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CSc2nc3ccccc3c(=O)n2C(C)CCCC(C)C)cs1.
What is the InChIKey of N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is BHEIKTYSKOTSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-14(2)8-7-9-15(3)26-20(28)18-10-5-6-11-19(18)25-22(26)30-13-17-12-29-21(24-17)23-16(4)27/h5-6,10-12,14-15H,7-9,13H2,1-4H3,(H,23,24,27).
What are the key properties of N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 444.63 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112783695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).