6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide

C13H20N4O2S3 — CID 74241635

IUPAC6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2CSC(C)(C)C(=O)N2)s1
InChIInChI=1S/C13H20N4O2S3/c1-8-16-17-12(22-8)20-6-4-5-14-10(18)9-7-21-13(2,3)11(19)15-9/h9H,4-7H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyGJWLSIDEQFWIQO-UHFFFAOYSA-N
MW360.53 g/mol
LogP1.46
Rot. Bonds6

About 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide

6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 74241635) has the molecular formula C13H20N4O2S3 and a molecular weight of 360.53 g/mol. Its IUPAC name is 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID74241635
Molecular FormulaC13H20N4O2S3
Molecular Weight360.53 g/mol
Exact Mass360.07
IUPAC Name6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2CSC(C)(C)C(=O)N2)s1
InChIInChI=1S/C13H20N4O2S3/c1-8-16-17-12(22-8)20-6-4-5-14-10(18)9-7-21-13(2,3)11(19)15-9/h9H,4-7H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyGJWLSIDEQFWIQO-UHFFFAOYSA-N
XLogP1.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide with MolForge

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Related Compounds

(3S)-6,6-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-oxothiomorpholine-3-carboxamide
CID 125178511
(3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125170570
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]morpholine-2-carboxamide;hydrochloride
CID 155971486
2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide
CID 46996193
(3R)-1-cyclopentyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-6-oxopiperidine-3-carboxamide
CID 42525281
(3R)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 97268778
(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide
CID 126442026
6,6-dimethyl-5-oxo-N-[2-(pyridine-3-carbonylamino)ethyl]thiomorpholine-3-carboxamide
CID 74245475
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 77097356
N-[2-(4-fluorophenyl)sulfonylethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 74245198
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72868502
(3R)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1-(2-morpholin-4-ylethyl)-6-oxopiperidine-3-carboxamide
CID 25279526

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide (CID 74241635) is 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide is Cc1nnc(SCCCNC(=O)C2CSC(C)(C)C(=O)N2)s1.
What is the InChIKey of 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is GJWLSIDEQFWIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S3/c1-8-16-17-12(22-8)20-6-4-5-14-10(18)9-7-21-13(2,3)11(19)15-9/h9H,4-7H2,1-3H3,(H,14,18)(H,15,19).
What are the key properties of 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide?
6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 360.53 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 74241635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).