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

C16H15ClN4OS3 — CID 8995768

IUPAC(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NCc1cccs1
InChIInChI=1S/C16H15ClN4OS3/c1-10(14(22)18-9-13-6-3-7-23-13)24-16-21-20-15(25-16)19-12-5-2-4-11(17)8-12/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20)/t10-/m1/s1
InChIKeyBNXRXRNUJXTRQZ-SNVBAGLBSA-N
MW410.98 g/mol
LogP4.79
Rot. Bonds7

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

(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 8995768) has the molecular formula C16H15ClN4OS3 and a molecular weight of 410.98 g/mol. Its IUPAC name is (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID8995768
Molecular FormulaC16H15ClN4OS3
Molecular Weight410.98 g/mol
Exact Mass410.01
IUPAC Name(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NCc1cccs1
InChIInChI=1S/C16H15ClN4OS3/c1-10(14(22)18-9-13-6-3-7-23-13)24-16-21-20-15(25-16)19-12-5-2-4-11(17)8-12/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20)/t10-/m1/s1
InChIKeyBNXRXRNUJXTRQZ-SNVBAGLBSA-N
XLogP4.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 24522191
(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8675531
(2R)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 25336737
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
N-[(4-chlorophenyl)methyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24562919
(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8995787
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
(2S)-N-(furan-2-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863143
N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 23824555
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972507
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972497
(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide
CID 8675563

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 8995768) is (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is C[C@@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NCc1cccs1.
What is the InChIKey of (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is BNXRXRNUJXTRQZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15ClN4OS3/c1-10(14(22)18-9-13-6-3-7-23-13)24-16-21-20-15(25-16)19-12-5-2-4-11(17)8-12/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 410.98 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 8995768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).