N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C21H31N3O3S — CID 18587874

IUPACN-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCCC1
InChIInChI=1S/C21H31N3O3S/c25-19(22-15-7-2-1-3-8-15)14-28-20-17-10-4-5-11-18(17)24(21(26)23-20)13-16-9-6-12-27-16/h15-16H,1-14H2,(H,22,25)
InChIKeyXNMODQHCWJTYRV-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.84
Rot. Bonds6

About N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 18587874) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID18587874
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCCC1
InChIInChI=1S/C21H31N3O3S/c25-19(22-15-7-2-1-3-8-15)14-28-20-17-10-4-5-11-18(17)24(21(26)23-20)13-16-9-6-12-27-16/h15-16H,1-14H2,(H,22,25)
InChIKeyXNMODQHCWJTYRV-UHFFFAOYSA-N
XLogP2.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 18587874) is N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is XNMODQHCWJTYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-19(22-15-7-2-1-3-8-15)14-28-20-17-10-4-5-11-18(17)24(21(26)23-20)13-16-9-6-12-27-16/h15-16H,1-14H2,(H,22,25).
What are the key properties of N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 405.56 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18587874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).