N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C17H20ClN5O3S2 — CID 42963738

IUPACN-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H20ClN5O3S2/c1-10(15(24)20-14-8-7-12(23(25)26)9-13(14)18)27-17-22-21-16(28-17)19-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,19,21)(H,20,24)
InChIKeyVCFOFSLWXOVEIK-UHFFFAOYSA-N
MW441.97 g/mol
LogP4.96
Rot. Bonds7

About N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 42963738) has the molecular formula C17H20ClN5O3S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID42963738
Molecular FormulaC17H20ClN5O3S2
Molecular Weight441.97 g/mol
Exact Mass441.07
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H20ClN5O3S2/c1-10(15(24)20-14-8-7-12(23(25)26)9-13(14)18)27-17-22-21-16(28-17)19-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,19,21)(H,20,24)
InChIKeyVCFOFSLWXOVEIK-UHFFFAOYSA-N
XLogP4.96
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 9120528
(2R)-N-(2-chloro-3-pyridinyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972934
N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 60563878
N-(1,3-benzodioxol-5-yl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4264328
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24519395
N-(2-chloro-4-nitrophenyl)-2-[cyclohexyl(methyl)amino]propanamide
CID 3400010
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 51190931
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 7715762
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 8674662

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 42963738) is N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is VCFOFSLWXOVEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S2/c1-10(15(24)20-14-8-7-12(23(25)26)9-13(14)18)27-17-22-21-16(28-17)19-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,19,21)(H,20,24).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 441.97 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 42963738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).