2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C17H19N5O2S2 — CID 135569572

IUPAC2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H19N5O2S2/c1-10(14-19-13-7-3-2-6-12(13)15(23)20-14)25-17-22-21-16(26-17)18-9-11-5-4-8-24-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,21)(H,19,20,23)/t10-,11-/m0/s1
InChIKeyLVGVXCIYBUXJBT-QWRGUYRKSA-N
MW389.51 g/mol
LogP3.22
Rot. Bonds6

About 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135569572) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135569572
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H19N5O2S2/c1-10(14-19-13-7-3-2-6-12(13)15(23)20-14)25-17-22-21-16(26-17)18-9-11-5-4-8-24-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,21)(H,19,20,23)/t10-,11-/m0/s1
InChIKeyLVGVXCIYBUXJBT-QWRGUYRKSA-N
XLogP3.22
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135957965
2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135618641
2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135675542
2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135697684
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 46692147
2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135819511
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
CID 137090196
3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137012387
2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135830179
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135544785
2-[[5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135744581
2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41094256

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135569572) is 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is LVGVXCIYBUXJBT-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-10(14-19-13-7-3-2-6-12(13)15(23)20-14)25-17-22-21-16(26-17)18-9-11-5-4-8-24-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,21)(H,19,20,23)/t10-,11-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 389.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135569572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).