(3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C16H25N5O3S — CID 56869011

IUPAC(3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1nnsc1CN1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1
InChIInChI=1S/C16H25N5O3S/c1-12-15(25-18-17-12)11-20-9-13-14(10-20)24-16(22)21(13)4-2-3-19-5-7-23-8-6-19/h13-14H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyYIZVZAPCBWXEMB-UONOGXRCSA-N
MW367.48 g/mol
LogP0.57
Rot. Bonds6

About (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56869011) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56869011
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Name(3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1nnsc1CN1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1
InChIInChI=1S/C16H25N5O3S/c1-12-15(25-18-17-12)11-20-9-13-14(10-20)24-16(22)21(13)4-2-3-19-5-7-23-8-6-19/h13-14H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyYIZVZAPCBWXEMB-UONOGXRCSA-N
XLogP0.57
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3aR,6aS)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133115824

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56869011) is (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is Cc1nnsc1CN1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is YIZVZAPCBWXEMB-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-12-15(25-18-17-12)11-20-9-13-14(10-20)24-16(22)21(13)4-2-3-19-5-7-23-8-6-19/h13-14H,2-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 367.48 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56869011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).