N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C22H29ClN4O2S — CID 18578815

IUPACN-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1Cl
InChIInChI=1S/C22H29ClN4O2S/c1-15-9-10-16(13-18(15)23)24-20(28)14-30-21-17-7-4-5-8-19(17)27(22(29)25-21)12-6-11-26(2)3/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,28)
InChIKeyHLCDLVPUVCLUOA-UHFFFAOYSA-N
MW449.02 g/mol
LogP3.77
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 18578815) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID18578815
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1Cl
InChIInChI=1S/C22H29ClN4O2S/c1-15-9-10-16(13-18(15)23)24-20(28)14-30-21-17-7-4-5-8-19(17)27(22(29)25-21)12-6-11-26(2)3/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,28)
InChIKeyHLCDLVPUVCLUOA-UHFFFAOYSA-N
XLogP3.77
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 18578815) is N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is HLCDLVPUVCLUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2S/c1-15-9-10-16(13-18(15)23)24-20(28)14-30-21-17-7-4-5-8-19(17)27(22(29)25-21)12-6-11-26(2)3/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 449.02 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).