N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C25H20N4OS3 — CID 16507500

IUPACN-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1cccc(C)c1)c1nc(CSc2nc(-c3cccs3)nc3ccccc23)cs1
InChIInChI=1S/C25H20N4OS3/c1-16-7-5-8-19(13-16)29(17(2)30)25-26-18(15-33-25)14-32-24-20-9-3-4-10-21(20)27-23(28-24)22-11-6-12-31-22/h3-13,15H,14H2,1-2H3
InChIKeyUIWBPKCKANEBDS-UHFFFAOYSA-N
MW488.66 g/mol
LogP7.10
Rot. Bonds6

About N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 16507500) has the molecular formula C25H20N4OS3 and a molecular weight of 488.66 g/mol. Its IUPAC name is N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID16507500
Molecular FormulaC25H20N4OS3
Molecular Weight488.66 g/mol
Exact Mass488.08
IUPAC NameN-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1cccc(C)c1)c1nc(CSc2nc(-c3cccs3)nc3ccccc23)cs1
InChIInChI=1S/C25H20N4OS3/c1-16-7-5-8-19(13-16)29(17(2)30)25-26-18(15-33-25)14-32-24-20-9-3-4-10-21(20)27-23(28-24)22-11-6-12-31-22/h3-13,15H,14H2,1-2H3
InChIKeyUIWBPKCKANEBDS-UHFFFAOYSA-N
XLogP7.10
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 16507500) is N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1cccc(C)c1)c1nc(CSc2nc(-c3cccs3)nc3ccccc23)cs1.
What is the InChIKey of N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is UIWBPKCKANEBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS3/c1-16-7-5-8-19(13-16)29(17(2)30)25-26-18(15-33-25)14-32-24-20-9-3-4-10-21(20)27-23(28-24)22-11-6-12-31-22/h3-13,15H,14H2,1-2H3.
What are the key properties of N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 488.66 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-N-[4-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 16507500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).