(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H25N5OS2 — CID 8857545

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1cccc(Nc2nnc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)s2)c1C
InChIInChI=1S/C20H25N5OS2/c1-13-8-7-9-16(14(13)2)22-18-24-25-19(28-18)27-15(3)17(26)23-20(12-21)10-5-4-6-11-20/h7-9,15H,4-6,10-11H2,1-3H3,(H,22,24)(H,23,26)/t15-/m0/s1
InChIKeyWHIMVWVLDOQBLX-HNNXBMFYSA-N
MW415.59 g/mol
LogP4.72
Rot. Bonds6

About (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8857545) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8857545
Molecular FormulaC20H25N5OS2
Molecular Weight415.59 g/mol
Exact Mass415.15
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1cccc(Nc2nnc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)s2)c1C
InChIInChI=1S/C20H25N5OS2/c1-13-8-7-9-16(14(13)2)22-18-24-25-19(28-18)27-15(3)17(26)23-20(12-21)10-5-4-6-11-20/h7-9,15H,4-6,10-11H2,1-3H3,(H,22,24)(H,23,26)/t15-/m0/s1
InChIKeyWHIMVWVLDOQBLX-HNNXBMFYSA-N
XLogP4.72
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8011820
N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42963425
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8856865
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 8857369
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46676935
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
CID 4819450
N-cyclopentyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3496244
methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate
CID 55499784
(2S)-N-(1-cyanocyclohexyl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8633916
(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41458949
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8857545) is (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)s2)c1C.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is WHIMVWVLDOQBLX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N5OS2/c1-13-8-7-9-16(14(13)2)22-18-24-25-19(28-18)27-15(3)17(26)23-20(12-21)10-5-4-6-11-20/h7-9,15H,4-6,10-11H2,1-3H3,(H,22,24)(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 415.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8857545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).