2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide

C16H22N4OS2 — CID 50971719

IUPAC2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide
SMILESCCSc1nc(CC(=O)NCc2n[nH]c3c2CCCCC3)cs1
InChIInChI=1S/C16H22N4OS2/c1-2-22-16-18-11(10-23-16)8-15(21)17-9-14-12-6-4-3-5-7-13(12)19-20-14/h10H,2-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyTWSNNFCJWBUFQD-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.11
Rot. Bonds6

About 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide

2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide (PubChem CID 50971719) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide
PubChem CID50971719
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide
SMILESCCSc1nc(CC(=O)NCc2n[nH]c3c2CCCCC3)cs1
InChIInChI=1S/C16H22N4OS2/c1-2-22-16-18-11(10-23-16)8-15(21)17-9-14-12-6-4-3-5-7-13(12)19-20-14/h10H,2-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyTWSNNFCJWBUFQD-UHFFFAOYSA-N
XLogP3.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide?
The IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide (CID 50971719) is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide is CCSc1nc(CC(=O)NCc2n[nH]c3c2CCCCC3)cs1.
What is the InChIKey of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide?
The InChIKey is TWSNNFCJWBUFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-2-22-16-18-11(10-23-16)8-15(21)17-9-14-12-6-4-3-5-7-13(12)19-20-14/h10H,2-9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide?
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide has a molecular weight of 350.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide is sourced from PubChem (CID 50971719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).