N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H21N5OS2 — CID 2455917

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)s2)c1C
InChIInChI=1S/C18H21N5OS2/c1-11-5-4-6-14(12(11)2)20-16-22-23-17(26-16)25-9-15(24)21-18(3,10-19)13-7-8-13/h4-6,13H,7-9H2,1-3H3,(H,20,22)(H,21,24)/t18-/m0/s1
InChIKeyZUEWIUDJJWRCFY-SFHVURJKSA-N
MW387.53 g/mol
LogP3.80
Rot. Bonds7

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2455917) has the molecular formula C18H21N5OS2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2455917
Molecular FormulaC18H21N5OS2
Molecular Weight387.53 g/mol
Exact Mass387.12
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)s2)c1C
InChIInChI=1S/C18H21N5OS2/c1-11-5-4-6-14(12(11)2)20-16-22-23-17(26-16)25-9-15(24)21-18(3,10-19)13-7-8-13/h4-6,13H,7-9H2,1-3H3,(H,20,22)(H,21,24)/t18-/m0/s1
InChIKeyZUEWIUDJJWRCFY-SFHVURJKSA-N
XLogP3.80
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7999592
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-(tert-butylcarbamoyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2652371
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9483807
N-(4-tert-butylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23987103
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124128
N-cyclopropyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 39529164
N-[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 8857343
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2583699
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9483825
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2583793

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2455917) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)s2)c1C.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ZUEWIUDJJWRCFY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N5OS2/c1-11-5-4-6-14(12(11)2)20-16-22-23-17(26-16)25-9-15(24)21-18(3,10-19)13-7-8-13/h4-6,13H,7-9H2,1-3H3,(H,20,22)(H,21,24)/t18-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 387.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2455917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).