2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C17H20ClN5O2S2 — CID 51954957

IUPAC2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCc1c(Cl)cccc1Nc1nnc(SCC(=O)N[C@H]2CCCCNC2=O)s1
InChIInChI=1S/C17H20ClN5O2S2/c1-10-11(18)5-4-7-12(10)21-16-22-23-17(27-16)26-9-14(24)20-13-6-2-3-8-19-15(13)25/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,19,25)(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyAEYPVQLRDBGDGS-ZDUSSCGKSA-N
MW425.97 g/mol
LogP3.12
Rot. Bonds6

About 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 51954957) has the molecular formula C17H20ClN5O2S2 and a molecular weight of 425.97 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID51954957
Molecular FormulaC17H20ClN5O2S2
Molecular Weight425.97 g/mol
Exact Mass425.07
IUPAC Name2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCc1c(Cl)cccc1Nc1nnc(SCC(=O)N[C@H]2CCCCNC2=O)s1
InChIInChI=1S/C17H20ClN5O2S2/c1-10-11(18)5-4-7-12(10)21-16-22-23-17(27-16)26-9-14(24)20-13-6-2-3-8-19-15(13)25/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,19,25)(H,20,24)(H,21,22)/t13-/m0/s1
InChIKeyAEYPVQLRDBGDGS-ZDUSSCGKSA-N
XLogP3.12
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.97
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 55441508
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1291133
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 27060775
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24519302
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 24519296
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24519345
N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55476684
N-(2-chloro-3-pyridinyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5026417
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 23828482

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 51954957) is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide is Cc1c(Cl)cccc1Nc1nnc(SCC(=O)N[C@H]2CCCCNC2=O)s1.
What is the InChIKey of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is AEYPVQLRDBGDGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClN5O2S2/c1-10-11(18)5-4-7-12(10)21-16-22-23-17(27-16)26-9-14(24)20-13-6-2-3-8-19-15(13)25/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,19,25)(H,20,24)(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 425.97 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 51954957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).