N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide

C17H21N3O3S — CID 97048433

IUPACN-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
SMILESO=C(Cn1c(=S)[nH]c2ccccc2c1=O)NC[C@H]1CCCC[C@H]1O
InChIInChI=1S/C17H21N3O3S/c21-14-8-4-1-5-11(14)9-18-15(22)10-20-16(23)12-6-2-3-7-13(12)19-17(20)24/h2-3,6-7,11,14,21H,1,4-5,8-10H2,(H,18,22)(H,19,24)/t11-,14-/m1/s1
InChIKeyJAYSKZOLCVHPPQ-BXUZGUMPSA-N
MW347.44 g/mol
LogP1.73
Rot. Bonds4

About N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide

N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide (PubChem CID 97048433) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
PubChem CID97048433
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
SMILESO=C(Cn1c(=S)[nH]c2ccccc2c1=O)NC[C@H]1CCCC[C@H]1O
InChIInChI=1S/C17H21N3O3S/c21-14-8-4-1-5-11(14)9-18-15(22)10-20-16(23)12-6-2-3-7-13(12)19-17(20)24/h2-3,6-7,11,14,21H,1,4-5,8-10H2,(H,18,22)(H,19,24)/t11-,14-/m1/s1
InChIKeyJAYSKZOLCVHPPQ-BXUZGUMPSA-N
XLogP1.73
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 99812106
2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17415768
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4619820
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46369733
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 25382705
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The IUPAC name of N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide (CID 97048433) is N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide.
What is the SMILES notation for N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The canonical SMILES for N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide is O=C(Cn1c(=S)[nH]c2ccccc2c1=O)NC[C@H]1CCCC[C@H]1O.
What is the InChIKey of N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The InChIKey is JAYSKZOLCVHPPQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-14-8-4-1-5-11(14)9-18-15(22)10-20-16(23)12-6-2-3-7-13(12)19-17(20)24/h2-3,6-7,11,14,21H,1,4-5,8-10H2,(H,18,22)(H,19,24)/t11-,14-/m1/s1.
What are the key properties of N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide is sourced from PubChem (CID 97048433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).