(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide

C14H16ClN5O2S2 — CID 8675563

IUPAC(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NC(N)=O
InChIInChI=1S/C14H16ClN5O2S2/c1-7(2)10(11(21)18-12(16)22)23-14-20-19-13(24-14)17-9-5-3-4-8(15)6-9/h3-7,10H,1-2H3,(H,17,19)(H3,16,18,21,22)/t10-/m0/s1
InChIKeyZISRQESWNPFRIM-JTQLQIEISA-N
MW385.90 g/mol
LogP3.25
Rot. Bonds6

About (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide

(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide (PubChem CID 8675563) has the molecular formula C14H16ClN5O2S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide
PubChem CID8675563
Molecular FormulaC14H16ClN5O2S2
Molecular Weight385.90 g/mol
Exact Mass385.04
IUPAC Name(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NC(N)=O
InChIInChI=1S/C14H16ClN5O2S2/c1-7(2)10(11(21)18-12(16)22)23-14-20-19-13(24-14)17-9-5-3-4-8(15)6-9/h3-7,10H,1-2H3,(H,17,19)(H3,16,18,21,22)/t10-/m0/s1
InChIKeyZISRQESWNPFRIM-JTQLQIEISA-N
XLogP3.25
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide with MolForge

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Related Compounds

(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8995787
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 18101322
(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8675531
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
(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
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 29378697
N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 23824555
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8675555
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8675592
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 8675544
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 8674371

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide (CID 8675563) is (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide is CC(C)[C@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide?
The InChIKey is ZISRQESWNPFRIM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16ClN5O2S2/c1-7(2)10(11(21)18-12(16)22)23-14-20-19-13(24-14)17-9-5-3-4-8(15)6-9/h3-7,10H,1-2H3,(H,17,19)(H3,16,18,21,22)/t10-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide?
(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide has a molecular weight of 385.90 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 8675563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).