2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

C24H23N7O3S2 — CID 118988617

IUPAC2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(O[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIInChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m0/s1
InChIKeyJGTIIKRXHSZCBG-SFHVURJKSA-N
MW521.63 g/mol
LogP3.41
Rot. Bonds9

About 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118988617) has the molecular formula C24H23N7O3S2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID118988617
Molecular FormulaC24H23N7O3S2
Molecular Weight521.63 g/mol
Exact Mass521.13
IUPAC Name2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(O[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIInChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m0/s1
InChIKeyJGTIIKRXHSZCBG-SFHVURJKSA-N
XLogP3.41
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]propanamide
CID 155523816
2-pyridin-3-yl-N-[5-[4-[[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121256477
2-pyridin-2-yl-N-[5-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121256426
2-phenyl-N-(5-piperidin-4-yloxy-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
CID 121256380
N-[5-[3-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]azetidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121256395
tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
CID 176899157
N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 138701688
methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate
CID 176899158
N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide
CID 172589687
N-[6-[1-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 121256470
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-methyl-5-[3-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-1,3,4-thiadiazole-2-carboxamide
CID 137451679

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118988617) is 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1nnc(O[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1.
What is the InChIKey of 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JGTIIKRXHSZCBG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m0/s1.
What are the key properties of 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 521.63 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118988617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).