N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide

C27H33N5O2S — CID 16541317

IUPACN-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
SMILESCC(C)N(CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O)C(C)C
InChIInChI=1S/C27H33N5O2S/c1-20(2)30(21(3)4)17-18-32-26(34)23-13-8-9-14-24(23)29-27(32)35-19-25(33)31(16-10-15-28)22-11-6-5-7-12-22/h5-9,11-14,20-21H,10,16-19H2,1-4H3
InChIKeyRVHBAOGGDMWLKW-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.55
Rot. Bonds11

About N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide

N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 16541317) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID16541317
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
SMILESCC(C)N(CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O)C(C)C
InChIInChI=1S/C27H33N5O2S/c1-20(2)30(21(3)4)17-18-32-26(34)23-13-8-9-14-24(23)29-27(32)35-19-25(33)31(16-10-15-28)22-11-6-5-7-12-22/h5-9,11-14,20-21H,10,16-19H2,1-4H3
InChIKeyRVHBAOGGDMWLKW-UHFFFAOYSA-N
XLogP4.55
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 4819039
N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2419879
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 16510043
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
CID 29432257
N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 42982113
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7557759
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4811716
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510943
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
CID 16517505
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide (CID 16541317) is N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide is CC(C)N(CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O)C(C)C.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is RVHBAOGGDMWLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-20(2)30(21(3)4)17-18-32-26(34)23-13-8-9-14-24(23)29-27(32)35-19-25(33)31(16-10-15-28)22-11-6-5-7-12-22/h5-9,11-14,20-21H,10,16-19H2,1-4H3.
What are the key properties of N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 491.66 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 16541317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).