N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide

C13H16N4O2S3 — CID 40819042

IUPACN-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide
SMILESCNc1nnc(S[C@H](C)C(=O)c2ccc(CNC(C)=O)s2)s1
InChIInChI=1S/C13H16N4O2S3/c1-7(20-13-17-16-12(14-3)22-13)11(19)10-5-4-9(21-10)6-15-8(2)18/h4-5,7H,6H2,1-3H3,(H,14,16)(H,15,18)/t7-/m1/s1
InChIKeyQQSDYICESQESAL-SSDOTTSWSA-N
MW356.50 g/mol
LogP2.64
Rot. Bonds7

About N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide

N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide (PubChem CID 40819042) has the molecular formula C13H16N4O2S3 and a molecular weight of 356.50 g/mol. Its IUPAC name is N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide
PubChem CID40819042
Molecular FormulaC13H16N4O2S3
Molecular Weight356.50 g/mol
Exact Mass356.04
IUPAC NameN-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide
SMILESCNc1nnc(S[C@H](C)C(=O)c2ccc(CNC(C)=O)s2)s1
InChIInChI=1S/C13H16N4O2S3/c1-7(20-13-17-16-12(14-3)22-13)11(19)10-5-4-9(21-10)6-15-8(2)18/h4-5,7H,6H2,1-3H3,(H,14,16)(H,15,18)/t7-/m1/s1
InChIKeyQQSDYICESQESAL-SSDOTTSWSA-N
XLogP2.64
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46644557
(2S)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]propanamide
CID 40668789
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 46644651
N-[2-[4-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 55445246
N-(furan-2-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17441816
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
(2S)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 40799457
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78651007
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24500350
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670
(2R)-N-cyclopentyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40810925
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide (CID 40819042) is N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide is CNc1nnc(S[C@H](C)C(=O)c2ccc(CNC(C)=O)s2)s1.
What is the InChIKey of N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is QQSDYICESQESAL-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16N4O2S3/c1-7(20-13-17-16-12(14-3)22-13)11(19)10-5-4-9(21-10)6-15-8(2)18/h4-5,7H,6H2,1-3H3,(H,14,16)(H,15,18)/t7-/m1/s1.
What are the key properties of N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 356.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2R)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 40819042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).