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

C22H23N9OS — CID 136639911

IUPAC4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(2H-tetrazol-5-yl)benzamide
SMILESCCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nn[nH]n2)cc1C
InChIInChI=1S/C22H23N9OS/c1-3-31-20-17(18(28-31)16-6-4-5-9-23-16)19(33-11-10-24-20)15-8-7-14(12-13(15)2)21(32)25-22-26-29-30-27-22/h4-9,12,19,24H,3,10-11H2,1-2H3,(H2,25,26,27,29,30,32)
InChIKeyBDPKYWDAHYJLIV-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.29
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-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)benzamide (PubChem CID 136639911) has the molecular formula C22H23N9OS and a molecular weight of 461.56 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-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)benzamide
PubChem CID136639911
Molecular FormulaC22H23N9OS
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(2H-tetrazol-5-yl)benzamide
SMILESCCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nn[nH]n2)cc1C
InChIInChI=1S/C22H23N9OS/c1-3-31-20-17(18(28-31)16-6-4-5-9-23-16)19(33-11-10-24-20)15-8-7-14(12-13(15)2)21(32)25-22-26-29-30-27-22/h4-9,12,19,24H,3,10-11H2,1-2H3,(H2,25,26,27,29,30,32)
InChIKeyBDPKYWDAHYJLIV-UHFFFAOYSA-N
XLogP3.29
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.29
H-Bond Donors ≤ 53
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-(2H-tetrazol-5-yl)benzamide with MolForge

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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-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)benzamide (CID 136639911) is 4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(2H-tetrazol-5-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-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)benzamide is CCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Nc2nn[nH]n2)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-(2H-tetrazol-5-yl)benzamide?
The InChIKey is BDPKYWDAHYJLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9OS/c1-3-31-20-17(18(28-31)16-6-4-5-9-23-16)19(33-11-10-24-20)15-8-7-14(12-13(15)2)21(32)25-22-26-29-30-27-22/h4-9,12,19,24H,3,10-11H2,1-2H3,(H2,25,26,27,29,30,32).
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-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)benzamide has a molecular weight of 461.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 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-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 136639911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).