N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide

C21H22N4OS2 — CID 70686297

IUPACN-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide
SMILESCCC(Sc1ccc(-c2ccccc2)nn1)C(=O)N(c1nc(C)cs1)C1CC1
InChIInChI=1S/C21H22N4OS2/c1-3-18(20(26)25(16-9-10-16)21-22-14(2)13-27-21)28-19-12-11-17(23-24-19)15-7-5-4-6-8-15/h4-8,11-13,16,18H,3,9-10H2,1-2H3
InChIKeyHLIHCXUJNRXKDK-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.97
Rot. Bonds7

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

N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide (PubChem CID 70686297) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide
PubChem CID70686297
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC NameN-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide
SMILESCCC(Sc1ccc(-c2ccccc2)nn1)C(=O)N(c1nc(C)cs1)C1CC1
InChIInChI=1S/C21H22N4OS2/c1-3-18(20(26)25(16-9-10-16)21-22-14(2)13-27-21)28-19-12-11-17(23-24-19)15-7-5-4-6-8-15/h4-8,11-13,16,18H,3,9-10H2,1-2H3
InChIKeyHLIHCXUJNRXKDK-UHFFFAOYSA-N
XLogP4.97
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)sulfanylbutanamide?
The IUPAC name of N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide (CID 70686297) is N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide.
What is the SMILES notation for N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide?
The canonical SMILES for N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide is CCC(Sc1ccc(-c2ccccc2)nn1)C(=O)N(c1nc(C)cs1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide?
The InChIKey is HLIHCXUJNRXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-3-18(20(26)25(16-9-10-16)21-22-14(2)13-27-21)28-19-12-11-17(23-24-19)15-7-5-4-6-8-15/h4-8,11-13,16,18H,3,9-10H2,1-2H3.
What are the key properties of N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide?
N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylbutanamide has a molecular weight of 410.57 g/mol, XLogP of 4.97, 7 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)sulfanylbutanamide is sourced from PubChem (CID 70686297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).