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

C17H21N5O2S2 — CID 46674836

IUPACN-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(Nc2nnc(SC(C)C(=O)NC(=O)NC3CC3)s2)cc1C
InChIInChI=1S/C17H21N5O2S2/c1-9-4-5-13(8-10(9)2)19-16-21-22-17(26-16)25-11(3)14(23)20-15(24)18-12-6-7-12/h4-5,8,11-12H,6-7H2,1-3H3,(H,19,21)(H2,18,20,23,24)
InChIKeyHKIGPHAOEMRHCQ-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.37
Rot. Bonds6

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

N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 46674836) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID46674836
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC NameN-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(Nc2nnc(SC(C)C(=O)NC(=O)NC3CC3)s2)cc1C
InChIInChI=1S/C17H21N5O2S2/c1-9-4-5-13(8-10(9)2)19-16-21-22-17(26-16)25-11(3)14(23)20-15(24)18-12-6-7-12/h4-5,8,11-12H,6-7H2,1-3H3,(H,19,21)(H2,18,20,23,24)
InChIKeyHKIGPHAOEMRHCQ-UHFFFAOYSA-N
XLogP3.37
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46617733
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopropylcarbamoyl)propanamide
CID 18123434
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24519345
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012
N-(cyclopropylcarbamoyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46664671
(2R)-N-(cyclopentylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8736919
N-(cyclohexylcarbamoyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826377
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 2648064
N-cyclopentyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3496244
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
(2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8870290

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 46674836) is N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(Nc2nnc(SC(C)C(=O)NC(=O)NC3CC3)s2)cc1C.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is HKIGPHAOEMRHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-9-4-5-13(8-10(9)2)19-16-21-22-17(26-16)25-11(3)14(23)20-15(24)18-12-6-7-12/h4-5,8,11-12H,6-7H2,1-3H3,(H,19,21)(H2,18,20,23,24).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 391.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 46674836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).