N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C21H26F3N5OS — CID 118124761

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCc1nc(NC(=O)N2CCCNc3ccc(C4CCCC(C(F)(F)F)C4)nc32)sc1C
InChIInChI=1S/C21H26F3N5OS/c1-12-13(2)31-19(26-12)28-20(30)29-10-4-9-25-17-8-7-16(27-18(17)29)14-5-3-6-15(11-14)21(22,23)24/h7-8,14-15,25H,3-6,9-11H2,1-2H3,(H,26,28,30)
InChIKeyJJZDKYIKFQRMIZ-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.85
Rot. Bonds2

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124761) has the molecular formula C21H26F3N5OS and a molecular weight of 453.53 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124761
Molecular FormulaC21H26F3N5OS
Molecular Weight453.53 g/mol
Exact Mass453.18
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCc1nc(NC(=O)N2CCCNc3ccc(C4CCCC(C(F)(F)F)C4)nc32)sc1C
InChIInChI=1S/C21H26F3N5OS/c1-12-13(2)31-19(26-12)28-20(30)29-10-4-9-25-17-8-7-16(27-18(17)29)14-5-3-6-15(11-14)21(22,23)24/h7-8,14-15,25H,3-6,9-11H2,1-2H3,(H,26,28,30)
InChIKeyJJZDKYIKFQRMIZ-UHFFFAOYSA-N
XLogP5.85
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124761) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is Cc1nc(NC(=O)N2CCCNc3ccc(C4CCCC(C(F)(F)F)C4)nc32)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is JJZDKYIKFQRMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5OS/c1-12-13(2)31-19(26-12)28-20(30)29-10-4-9-25-17-8-7-16(27-18(17)29)14-5-3-6-15(11-14)21(22,23)24/h7-8,14-15,25H,3-6,9-11H2,1-2H3,(H,26,28,30).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)cyclohexyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).