4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

C20H24N6OS — CID 155505936

IUPAC4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(-c2ncccn2)sc1C(=O)N(C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C20H24N6OS/c1-3-14-17(28-19(23-14)18-21-10-7-11-22-18)20(27)26(2)12-16-13-8-5-4-6-9-15(13)24-25-16/h7,10-11H,3-6,8-9,12H2,1-2H3,(H,24,25)
InChIKeyNJFKSIFDDQQNJC-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.43
Rot. Bonds5

About 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 155505936) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID155505936
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(-c2ncccn2)sc1C(=O)N(C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C20H24N6OS/c1-3-14-17(28-19(23-14)18-21-10-7-11-22-18)20(27)26(2)12-16-13-8-5-4-6-9-15(13)24-25-16/h7,10-11H,3-6,8-9,12H2,1-2H3,(H,24,25)
InChIKeyNJFKSIFDDQQNJC-UHFFFAOYSA-N
XLogP3.43
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (CID 155505936) is 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is CCc1nc(-c2ncccn2)sc1C(=O)N(C)Cc1n[nH]c2c1CCCCC2.
What is the InChIKey of 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is NJFKSIFDDQQNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-3-14-17(28-19(23-14)18-21-10-7-11-22-18)20(27)26(2)12-16-13-8-5-4-6-9-15(13)24-25-16/h7,10-11H,3-6,8-9,12H2,1-2H3,(H,24,25).
What are the key properties of 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155505936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).