(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide

C17H23ClN4OS2 — CID 8995787

IUPAC(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@@H](C)Sc1nnc(Nc2cccc(Cl)c2)s1)C(C)C
InChIInChI=1S/C17H23ClN4OS2/c1-10(2)22(11(3)4)15(23)12(5)24-17-21-20-16(25-17)19-14-8-6-7-13(18)9-14/h6-12H,1-5H3,(H,19,20)/t12-/m1/s1
InChIKeyAPYXSHFEYPETAB-GFCCVEGCSA-N
MW398.99 g/mol
LogP5.06
Rot. Bonds7

About (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide

(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide (PubChem CID 8995787) has the molecular formula C17H23ClN4OS2 and a molecular weight of 398.99 g/mol. Its IUPAC name is (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
PubChem CID8995787
Molecular FormulaC17H23ClN4OS2
Molecular Weight398.99 g/mol
Exact Mass398.10
IUPAC Name(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@@H](C)Sc1nnc(Nc2cccc(Cl)c2)s1)C(C)C
InChIInChI=1S/C17H23ClN4OS2/c1-10(2)22(11(3)4)15(23)12(5)24-17-21-20-16(25-17)19-14-8-6-7-13(18)9-14/h6-12H,1-5H3,(H,19,20)/t12-/m1/s1
InChIKeyAPYXSHFEYPETAB-GFCCVEGCSA-N
XLogP5.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236234
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8675531
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8836076
(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide
CID 8675563
(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8995768
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 51209365
N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 23824555
(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 9221271
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide (CID 8995787) is (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)[C@@H](C)Sc1nnc(Nc2cccc(Cl)c2)s1)C(C)C.
What is the InChIKey of (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is APYXSHFEYPETAB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23ClN4OS2/c1-10(2)22(11(3)4)15(23)12(5)24-17-21-20-16(25-17)19-14-8-6-7-13(18)9-14/h6-12H,1-5H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 398.99 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 8995787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).