methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C28H29F3N8O3S — CID 58366427

IUPACmethyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H29F3N8O3S/c1-17-5-6-18(11-23(17)39-16-22(35-36-39)24-15-32-26(43-24)34-27(41)42-3)25(40)33-20-12-19(28(29,30)31)13-21(14-20)38-8-4-7-37(2)9-10-38/h5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)(H,32,34,41)
InChIKeyQIINSYCRVHUDAY-UHFFFAOYSA-N
MW614.65 g/mol
LogP5.29
Rot. Bonds6

About methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366427) has the molecular formula C28H29F3N8O3S and a molecular weight of 614.65 g/mol. Its IUPAC name is methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID58366427
Molecular FormulaC28H29F3N8O3S
Molecular Weight614.65 g/mol
Exact Mass614.20
IUPAC Namemethyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H29F3N8O3S/c1-17-5-6-18(11-23(17)39-16-22(35-36-39)24-15-32-26(43-24)34-27(41)42-3)25(40)33-20-12-19(28(29,30)31)13-21(14-20)38-8-4-7-37(2)9-10-38/h5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)(H,32,34,41)
InChIKeyQIINSYCRVHUDAY-UHFFFAOYSA-N
XLogP5.29
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366427) is methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is QIINSYCRVHUDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3S/c1-17-5-6-18(11-23(17)39-16-22(35-36-39)24-15-32-26(43-24)34-27(41)42-3)25(40)33-20-12-19(28(29,30)31)13-21(14-20)38-8-4-7-37(2)9-10-38/h5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)(H,32,34,41).
What are the key properties of methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 614.65 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[1-[2-methyl-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).