N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide

C24H26N4O2S — CID 29432257

IUPACN-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
SMILESCCCCCCn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C24H26N4O2S/c1-2-3-4-10-16-28-23(30)20-13-8-9-14-21(20)26-24(28)31-18-22(29)27(17-15-25)19-11-6-5-7-12-19/h5-9,11-14H,2-4,10,16-18H2,1H3
InChIKeyIOSSDNLONVFOER-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.63
Rot. Bonds10

About N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide

N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 29432257) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
PubChem CID29432257
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
SMILESCCCCCCn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C24H26N4O2S/c1-2-3-4-10-16-28-23(30)20-13-8-9-14-21(20)26-24(28)31-18-22(29)27(17-15-25)19-11-6-5-7-12-19/h5-9,11-14H,2-4,10,16-18H2,1H3
InChIKeyIOSSDNLONVFOER-UHFFFAOYSA-N
XLogP4.63
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)-N-methylacetamide
CID 55847606
N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 51318624
N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 30803808
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
CID 40930213
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 9329574
2-(2-bromoprop-2-enylsulfanyl)-3-butylquinazolin-4-one
CID 52727602
ethyl 2-(N-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 3173058
3-butyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 7856825
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 7738199
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide (CID 29432257) is N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide is CCCCCCn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is IOSSDNLONVFOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-2-3-4-10-16-28-23(30)20-13-8-9-14-21(20)26-24(28)31-18-22(29)27(17-15-25)19-11-6-5-7-12-19/h5-9,11-14H,2-4,10,16-18H2,1H3.
What are the key properties of N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide?
N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 434.57 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 29432257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).