(3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

C15H17N3O3S2 — CID 40917535

IUPAC(3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESCOc1ccc(CNc2nnc(S[C@H]3C[C@@H](C)OC3=O)s2)cc1
InChIInChI=1S/C15H17N3O3S2/c1-9-7-12(13(19)21-9)22-15-18-17-14(23-15)16-8-10-3-5-11(20-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyQFZDGIDVFFRCEP-SKDRFNHKSA-N
MW351.45 g/mol
LogP2.95
Rot. Bonds6

About (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

(3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 40917535) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID40917535
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name(3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESCOc1ccc(CNc2nnc(S[C@H]3C[C@@H](C)OC3=O)s2)cc1
InChIInChI=1S/C15H17N3O3S2/c1-9-7-12(13(19)21-9)22-15-18-17-14(23-15)16-8-10-3-5-11(20-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyQFZDGIDVFFRCEP-SKDRFNHKSA-N
XLogP2.95
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
N-[(4-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9476088
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 17423577
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 9476143
2-[1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24522124
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614
N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9476127
N-[(4-ethylphenyl)methyl]-2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24522134
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 18269339
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 24562246
5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 24522132

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (CID 40917535) is (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is COc1ccc(CNc2nnc(S[C@H]3C[C@@H](C)OC3=O)s2)cc1.
What is the InChIKey of (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is QFZDGIDVFFRCEP-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-9-7-12(13(19)21-9)22-15-18-17-14(23-15)16-8-10-3-5-11(20-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
(3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 351.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 40917535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).