(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide

C12H17N3OS2 — CID 6974884

IUPAC(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCSc1nnc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)s1
InChIInChI=1S/C12H17N3OS2/c1-2-17-12-15-14-11(18-12)13-10(16)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,13,14,16)/t7-,8-,9+/m0/s1
InChIKeyGOJANEFCFSLCMR-XHNCKOQMSA-N
MW283.42 g/mol
LogP3.02
Rot. Bonds4

About (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 6974884) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID6974884
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCSc1nnc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)s1
InChIInChI=1S/C12H17N3OS2/c1-2-17-12-15-14-11(18-12)13-10(16)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,13,14,16)/t7-,8-,9+/m0/s1
InChIKeyGOJANEFCFSLCMR-XHNCKOQMSA-N
XLogP3.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
N-(5-propyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 43045933
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753125
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937198
(1S,6S)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 716158
(1S,6R)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6926394
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propylcyclohexane-1-carboxamide
CID 4289230
3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
CID 154417531
1-amino-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 119674558
1-(2,2-dimethylpropanoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 18154817
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide
CID 3529329

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide (CID 6974884) is (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide is CCSc1nnc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)s1.
What is the InChIKey of (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GOJANEFCFSLCMR-XHNCKOQMSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-2-17-12-15-14-11(18-12)13-10(16)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,13,14,16)/t7-,8-,9+/m0/s1.
What are the key properties of (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 283.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 6974884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).