(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C22H30N5OS+ — CID 135553106

IUPAC(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCC[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cn1c(C)c(C)n(C2CCCC2)c1=S
InChIInChI=1S/C22H29N5OS/c1-4-25(13-20-23-19-12-8-7-11-18(19)21(28)24-20)14-26-15(2)16(3)27(22(26)29)17-9-5-6-10-17/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,23,24,28)/p+1
InChIKeyNFSNVIKWUDRSOY-UHFFFAOYSA-O
MW412.58 g/mol
LogP3.05
Rot. Bonds6

About (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135553106) has the molecular formula C22H30N5OS+ and a molecular weight of 412.58 g/mol. Its IUPAC name is (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

Compound Name(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
PubChem CID135553106
Molecular FormulaC22H30N5OS+
Molecular Weight412.58 g/mol
Exact Mass412.22
IUPAC Name(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCC[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cn1c(C)c(C)n(C2CCCC2)c1=S
InChIInChI=1S/C22H29N5OS/c1-4-25(13-20-23-19-12-8-7-11-18(19)21(28)24-20)14-26-15(2)16(3)27(22(26)29)17-9-5-6-10-17/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,23,24,28)/p+1
InChIKeyNFSNVIKWUDRSOY-UHFFFAOYSA-O
XLogP3.05
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl-[[(2R)-oxan-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808115
ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751759
(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751657
ethyl-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751665
2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
CID 135500620
ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium
CID 135751791
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135830018
ethyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808099
ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 135808249
(4-oxo-3H-quinazolin-2-yl)methyl-bis(thiophen-2-ylmethyl)azanium
CID 135751190
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
ethyl-[2-(2-ethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808183

Frequently Asked Questions

What is the IUPAC name of (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The IUPAC name of (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135553106) is (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.
What is the SMILES notation for (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The canonical SMILES for (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cn1c(C)c(C)n(C2CCCC2)c1=S.
What is the InChIKey of (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The InChIKey is NFSNVIKWUDRSOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N5OS/c1-4-25(13-20-23-19-12-8-7-11-18(19)21(28)24-20)14-26-15(2)16(3)27(22(26)29)17-9-5-6-10-17/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,23,24,28)/p+1.
What are the key properties of (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 412.58 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135553106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).