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

C21H26N4O3S — CID 43995541

IUPACN-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2)NCC1CCCO1
InChIInChI=1S/C21H26N4O3S/c26-19(23-12-16-7-5-11-28-16)14-29-20-17-8-1-2-9-18(17)25(21(27)24-20)13-15-6-3-4-10-22-15/h3-4,6,10,16H,1-2,5,7-9,11-14H2,(H,23,26)
InChIKeyKUDGIQPXCLTTKS-UHFFFAOYSA-N
MW414.53 g/mol
LogP1.95
Rot. Bonds7

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

N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 43995541) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID43995541
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2)NCC1CCCO1
InChIInChI=1S/C21H26N4O3S/c26-19(23-12-16-7-5-11-28-16)14-29-20-17-8-1-2-9-18(17)25(21(27)24-20)13-15-6-3-4-10-22-15/h3-4,6,10,16H,1-2,5,7-9,11-14H2,(H,23,26)
InChIKeyKUDGIQPXCLTTKS-UHFFFAOYSA-N
XLogP1.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995624
2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7596682
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677669
2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7596671
N-(5-methyl-1,2-oxazol-3-yl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518827
N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677891
N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18581397
N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995553
N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587844
N-(4-butylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995550
4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518872
methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
CID 43995654

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 43995541) is N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is KUDGIQPXCLTTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-19(23-12-16-7-5-11-28-16)14-29-20-17-8-1-2-9-18(17)25(21(27)24-20)13-15-6-3-4-10-22-15/h3-4,6,10,16H,1-2,5,7-9,11-14H2,(H,23,26).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 43995541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).