2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C25H27N5O2S2 — CID 2440919

IUPAC2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3CCCN(C)C)n2)cc1
InChIInChI=1S/C25H27N5O2S2/c1-17-9-11-18(12-10-17)21-15-33-24(26-21)28-22(31)16-34-25-27-20-8-5-4-7-19(20)23(32)30(25)14-6-13-29(2)3/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,26,28,31)
InChIKeyJBBSWMJFTCEOLT-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.51
Rot. Bonds9

About 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 2440919) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID2440919
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3CCCN(C)C)n2)cc1
InChIInChI=1S/C25H27N5O2S2/c1-17-9-11-18(12-10-17)21-15-33-24(26-21)28-22(31)16-34-25-27-20-8-5-4-7-19(20)23(32)30(25)14-6-13-29(2)3/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,26,28,31)
InChIKeyJBBSWMJFTCEOLT-UHFFFAOYSA-N
XLogP4.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 2440919) is 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3CCCN(C)C)n2)cc1.
What is the InChIKey of 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is JBBSWMJFTCEOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-17-9-11-18(12-10-17)21-15-33-24(26-21)28-22(31)16-34-25-27-20-8-5-4-7-19(20)23(32)30(25)14-6-13-29(2)3/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,26,28,31).
What are the key properties of 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 493.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2440919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).