N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate

C19H20N4O2S2 — CID 165412295

IUPACN-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate
SMILESCc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1.O
InChIInChI=1S/C19H18N4OS2.H2O/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14;/h2-6,9-11,15H,7-8,12H2,1H3;1H2
InChIKeyMJNQIYUQSGUTJB-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.37
Rot. Bonds6

About N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate

N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate (PubChem CID 165412295) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate.

Molecular Properties

Compound NameN-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate
PubChem CID165412295
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate
SMILESCc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1.O
InChIInChI=1S/C19H18N4OS2.H2O/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14;/h2-6,9-11,15H,7-8,12H2,1H3;1H2
InChIKeyMJNQIYUQSGUTJB-UHFFFAOYSA-N
XLogP3.37
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

VU0240551
CID 7211972
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CID 70696692
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CID 132010570
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate?
The IUPAC name of N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate (CID 165412295) is N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate.
What is the SMILES notation for N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate?
The canonical SMILES for N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate is Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1.O.
What is the InChIKey of N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate?
The InChIKey is MJNQIYUQSGUTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2.H2O/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14;/h2-6,9-11,15H,7-8,12H2,1H3;1H2.
What are the key properties of N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate?
N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate has a molecular weight of 400.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide;hydrate is sourced from PubChem (CID 165412295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).