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

C23H23N7OS2 — CID 136640026

IUPAC4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nncs2)cc1C
InChIInChI=1S/C23H23N7OS2/c1-3-30-21-18(19(29-30)17-6-4-5-9-24-17)20(32-11-10-25-21)16-8-7-15(12-14(16)2)22(31)27-23-28-26-13-33-23/h4-9,12-13,20,25H,3,10-11H2,1-2H3,(H,27,28,31)
InChIKeyLSIBODMTVCJBJI-UHFFFAOYSA-N
MW477.62 g/mol
LogP4.63
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-(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-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 136640026) has the molecular formula C23H23N7OS2 and a molecular weight of 477.62 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-(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-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID136640026
Molecular FormulaC23H23N7OS2
Molecular Weight477.62 g/mol
Exact Mass477.14
IUPAC Name4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nncs2)cc1C
InChIInChI=1S/C23H23N7OS2/c1-3-30-21-18(19(29-30)17-6-4-5-9-24-17)20(32-11-10-25-21)16-8-7-15(12-14(16)2)22(31)27-23-28-26-13-33-23/h4-9,12-13,20,25H,3,10-11H2,1-2H3,(H,27,28,31)
InChIKeyLSIBODMTVCJBJI-UHFFFAOYSA-N
XLogP4.63
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(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-(1,3,4-thiadiazol-2-yl)benzamide (CID 136640026) is 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(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-(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-(1,3,4-thiadiazol-2-yl)benzamide is CCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nncs2)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-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LSIBODMTVCJBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS2/c1-3-30-21-18(19(29-30)17-6-4-5-9-24-17)20(32-11-10-25-21)16-8-7-15(12-14(16)2)22(31)27-23-28-26-13-33-23/h4-9,12-13,20,25H,3,10-11H2,1-2H3,(H,27,28,31).
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-(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-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 477.62 g/mol, XLogP of 4.63, 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-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 136640026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).