(2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide

C19H20ClN7O2S — CID 129161590

IUPAC(2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide
SMILESCO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cc(Cl)cnn3)C2)s1)c1ccccc1
InChIInChI=1S/C19H20ClN7O2S/c1-29-16(12-5-3-2-4-6-12)17(28)23-19-26-25-18(30-19)22-14-7-8-27(11-14)15-9-13(20)10-21-24-15/h2-6,9-10,14,16H,7-8,11H2,1H3,(H,22,25)(H,23,26,28)/t14-,16+/m1/s1
InChIKeyMSKIYGPTRXMYOV-ZBFHGGJFSA-N
MW445.94 g/mol
LogP3.00
Rot. Bonds7

About (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide

(2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide (PubChem CID 129161590) has the molecular formula C19H20ClN7O2S and a molecular weight of 445.94 g/mol. Its IUPAC name is (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide
PubChem CID129161590
Molecular FormulaC19H20ClN7O2S
Molecular Weight445.94 g/mol
Exact Mass445.11
IUPAC Name(2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide
SMILESCO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cc(Cl)cnn3)C2)s1)c1ccccc1
InChIInChI=1S/C19H20ClN7O2S/c1-29-16(12-5-3-2-4-6-12)17(28)23-19-26-25-18(30-19)22-14-7-8-27(11-14)15-9-13(20)10-21-24-15/h2-6,9-10,14,16H,7-8,11H2,1H3,(H,22,25)(H,23,26,28)/t14-,16+/m1/s1
InChIKeyMSKIYGPTRXMYOV-ZBFHGGJFSA-N
XLogP3.00
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide (CID 129161590) is (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide is CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cc(Cl)cnn3)C2)s1)c1ccccc1.
What is the InChIKey of (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide?
The InChIKey is MSKIYGPTRXMYOV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H20ClN7O2S/c1-29-16(12-5-3-2-4-6-12)17(28)23-19-26-25-18(30-19)22-14-7-8-27(11-14)15-9-13(20)10-21-24-15/h2-6,9-10,14,16H,7-8,11H2,1H3,(H,22,25)(H,23,26,28)/t14-,16+/m1/s1.
What are the key properties of (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide?
(2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide has a molecular weight of 445.94 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[[(3R)-1-(5-chloropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 129161590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).