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

C26H28N4O2S2 — CID 4859048

IUPACN-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc3ccccc3c(=O)n2CC(C)C)cs1
InChIInChI=1S/C26H28N4O2S2/c1-16(2)13-29-24(32)22-8-6-7-9-23(22)28-25(29)33-14-20-15-34-26(27-20)30(19(5)31)21-11-10-17(3)18(4)12-21/h6-12,15-16H,13-14H2,1-5H3
InChIKeyLMSYAXUOLLKWMF-UHFFFAOYSA-N
MW492.67 g/mol
LogP6.10
Rot. Bonds7

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

N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 4859048) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID4859048
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC NameN-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc3ccccc3c(=O)n2CC(C)C)cs1
InChIInChI=1S/C26H28N4O2S2/c1-16(2)13-29-24(32)22-8-6-7-9-23(22)28-25(29)33-14-20-15-34-26(27-20)30(19(5)31)21-11-10-17(3)18(4)12-21/h6-12,15-16H,13-14H2,1-5H3
InChIKeyLMSYAXUOLLKWMF-UHFFFAOYSA-N
XLogP6.10
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 16535469
N-(3,4-dimethylphenyl)-N-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 55322786
N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4858943
N-(3,4-dimethylphenyl)-N-[4-[(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 41032769
N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 4858914
N-ethyl-N-[4-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31205969
N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 55665024
N-(3,4-dimethylphenyl)-N-[4-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 33093562
N-(3,4-dimethylphenyl)-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 4828286
N-[4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 41231141
N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112784383
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2121621

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 4859048) is N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc3ccccc3c(=O)n2CC(C)C)cs1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is LMSYAXUOLLKWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-16(2)13-29-24(32)22-8-6-7-9-23(22)28-25(29)33-14-20-15-34-26(27-20)30(19(5)31)21-11-10-17(3)18(4)12-21/h6-12,15-16H,13-14H2,1-5H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 492.67 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 4859048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).