(7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H25N5O2S — CID 26358294

IUPAC(7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nonc1CN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H25N5O2S/c1-15-19(27-30-26-15)13-24-17-9-10-18-20(12-17)31-22-21(18)23(29)28(14-25-22)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17,24H,5,8-13H2,1H3/t17-/m0/s1
InChIKeyQGUXYCADNSISMA-KRWDZBQOSA-N
MW435.55 g/mol
LogP3.43
Rot. Bonds7

About (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26358294) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID26358294
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name(7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nonc1CN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H25N5O2S/c1-15-19(27-30-26-15)13-24-17-9-10-18-20(12-17)31-22-21(18)23(29)28(14-25-22)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17,24H,5,8-13H2,1H3/t17-/m0/s1
InChIKeyQGUXYCADNSISMA-KRWDZBQOSA-N
XLogP3.43
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 26358294) is (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nonc1CN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1.
What is the InChIKey of (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QGUXYCADNSISMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-19(27-30-26-15)13-24-17-9-10-18-20(12-17)31-22-21(18)23(29)28(14-25-22)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17,24H,5,8-13H2,1H3/t17-/m0/s1.
What are the key properties of (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 435.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26358294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).