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

C26H26N6OS — CID 136639890

IUPAC3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C26H26N6OS/c1-16-15-18(26(33)30-20-8-6-12-27-17(20)2)9-10-19(16)24-22-23(21-7-4-5-11-28-21)31-32(3)25(22)29-13-14-34-24/h4-12,15,24,29H,13-14H2,1-3H3,(H,30,33)
InChIKeyYNJAZTSWEDXBID-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.99
Rot. Bonds4

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

3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide (PubChem CID 136639890) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide
PubChem CID136639890
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Name3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C26H26N6OS/c1-16-15-18(26(33)30-20-8-6-12-27-17(20)2)9-10-19(16)24-22-23(21-7-4-5-11-28-21)31-32(3)25(22)29-13-14-34-24/h4-12,15,24,29H,13-14H2,1-3H3,(H,30,33)
InChIKeyYNJAZTSWEDXBID-UHFFFAOYSA-N
XLogP4.99
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide?
The IUPAC name of 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide (CID 136639890) is 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide?
The canonical SMILES for 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide is Cc1cc(C(=O)Nc2cccnc2C)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C.
What is the InChIKey of 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide?
The InChIKey is YNJAZTSWEDXBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-16-15-18(26(33)30-20-8-6-12-27-17(20)2)9-10-19(16)24-22-23(21-7-4-5-11-28-21)31-32(3)25(22)29-13-14-34-24/h4-12,15,24,29H,13-14H2,1-3H3,(H,30,33).
What are the key properties of 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide?
3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide has a molecular weight of 470.60 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-3-pyridinyl)-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide is sourced from PubChem (CID 136639890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).