4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C24H25N7OS2 — CID 136639973

IUPAC4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nnc(C)s2)cc1C
InChIInChI=1S/C24H25N7OS2/c1-4-31-22-19(20(30-31)18-7-5-6-10-25-18)21(33-12-11-26-22)17-9-8-16(13-14(17)2)23(32)27-24-29-28-15(3)34-24/h5-10,13,21,26H,4,11-12H2,1-3H3,(H,27,29,32)
InChIKeyMGRFQYMPIGJGBY-UHFFFAOYSA-N
MW491.65 g/mol
LogP4.93
Rot. Bonds5

About 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 136639973) has the molecular formula C24H25N7OS2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID136639973
Molecular FormulaC24H25N7OS2
Molecular Weight491.65 g/mol
Exact Mass491.16
IUPAC Name4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nnc(C)s2)cc1C
InChIInChI=1S/C24H25N7OS2/c1-4-31-22-19(20(30-31)18-7-5-6-10-25-18)21(33-12-11-26-22)17-9-8-16(13-14(17)2)23(32)27-24-29-28-15(3)34-24/h5-10,13,21,26H,4,11-12H2,1-3H3,(H,27,29,32)
InChIKeyMGRFQYMPIGJGBY-UHFFFAOYSA-N
XLogP4.93
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide 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 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 136639973) is 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is CCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nnc(C)s2)cc1C.
What is the InChIKey of 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is MGRFQYMPIGJGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS2/c1-4-31-22-19(20(30-31)18-7-5-6-10-25-18)21(33-12-11-26-22)17-9-8-16(13-14(17)2)23(32)27-24-29-28-15(3)34-24/h5-10,13,21,26H,4,11-12H2,1-3H3,(H,27,29,32).
What are the key properties of 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 491.65 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 136639973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).