(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide

C17H15N5O2S2 — CID 142915658

IUPAC(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide
SMILESCC1=C(C(=O)Nc2nnc(Sc3ccnc4ccccc34)s2)[C@H](C)NO1
InChIInChI=1S/C17H15N5O2S2/c1-9-14(10(2)24-22-9)15(23)19-16-20-21-17(26-16)25-13-7-8-18-12-6-4-3-5-11(12)13/h3-9,22H,1-2H3,(H,19,20,23)/t9-/m0/s1
InChIKeyRXJVGFNYIOKJEJ-VIFPVBQESA-N
MW385.47 g/mol
LogP3.37
Rot. Bonds4

About (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide

(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 142915658) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide
PubChem CID142915658
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC Name(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide
SMILESCC1=C(C(=O)Nc2nnc(Sc3ccnc4ccccc34)s2)[C@H](C)NO1
InChIInChI=1S/C17H15N5O2S2/c1-9-14(10(2)24-22-9)15(23)19-16-20-21-17(26-16)25-13-7-8-18-12-6-4-3-5-11(12)13/h3-9,22H,1-2H3,(H,19,20,23)/t9-/m0/s1
InChIKeyRXJVGFNYIOKJEJ-VIFPVBQESA-N
XLogP3.37
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 10477074
N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 10478086
3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 10456540
4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 142915621
N-[5-(6-fluoroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 10452880
ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 10453266
N-(5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 10451870
1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 70829343
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)quinoline-5-carboxamide
CID 24597682
N-(5-phenyl-1,3,4-thiadiazol-2-yl)quinoline-5-carboxamide
CID 134011955
N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 11740050
4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-7-amine
CID 103002541

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide (CID 142915658) is (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide is CC1=C(C(=O)Nc2nnc(Sc3ccnc4ccccc34)s2)[C@H](C)NO1.
What is the InChIKey of (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is RXJVGFNYIOKJEJ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-9-14(10(2)24-22-9)15(23)19-16-20-21-17(26-16)25-13-7-8-18-12-6-4-3-5-11(12)13/h3-9,22H,1-2H3,(H,19,20,23)/t9-/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide?
(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 142915658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).