N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

C18H21N7OS — CID 52993040

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1nc(NC(=O)C2CCCN(c3ccc(-n4ccnc4)nn3)C2)sc1C
InChIInChI=1S/C18H21N7OS/c1-12-13(2)27-18(20-12)21-17(26)14-4-3-8-24(10-14)15-5-6-16(23-22-15)25-9-7-19-11-25/h5-7,9,11,14H,3-4,8,10H2,1-2H3,(H,20,21,26)
InChIKeyRKHZMNIITWRRSE-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.59
Rot. Bonds4

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 52993040) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID52993040
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1nc(NC(=O)C2CCCN(c3ccc(-n4ccnc4)nn3)C2)sc1C
InChIInChI=1S/C18H21N7OS/c1-12-13(2)27-18(20-12)21-17(26)14-4-3-8-24(10-14)15-5-6-16(23-22-15)25-9-7-19-11-25/h5-7,9,11,14H,3-4,8,10H2,1-2H3,(H,20,21,26)
InChIKeyRKHZMNIITWRRSE-UHFFFAOYSA-N
XLogP2.59
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 52993040) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is Cc1nc(NC(=O)C2CCCN(c3ccc(-n4ccnc4)nn3)C2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is RKHZMNIITWRRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-12-13(2)27-18(20-12)21-17(26)14-4-3-8-24(10-14)15-5-6-16(23-22-15)25-9-7-19-11-25/h5-7,9,11,14H,3-4,8,10H2,1-2H3,(H,20,21,26).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 383.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 52993040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).