2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate

C19H23F3N4O3S — CID 151274726

IUPAC2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CC(NC(=O)OCC(C)(C)C)C3)nc12
InChIInChI=1S/C19H23F3N4O3S/c1-18(2,3)9-29-17(28)24-10-6-26(7-10)13-5-12(19(20,21)22)15-14(25-13)11(8-30-15)16(27)23-4/h5,8,10H,6-7,9H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyNXCQLNOBRSOVCJ-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.64
Rot. Bonds4

About 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate

2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate (PubChem CID 151274726) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate
PubChem CID151274726
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CC(NC(=O)OCC(C)(C)C)C3)nc12
InChIInChI=1S/C19H23F3N4O3S/c1-18(2,3)9-29-17(28)24-10-6-26(7-10)13-5-12(19(20,21)22)15-14(25-13)11(8-30-15)16(27)23-4/h5,8,10H,6-7,9H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyNXCQLNOBRSOVCJ-UHFFFAOYSA-N
XLogP3.64
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271
1,4-dioxan-2-ylmethyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 150867238
(1-methylazetidin-3-yl) N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152712481
[2,2,6,6-tetradeuterio-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
CID 146453369
[(3S,4S)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-cyclopropylcarbamate
CID 146453397
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
1-cyclopropylpropan-2-yl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151260385
5-[(3S)-3-fluoro-4-oxopiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 162616547
2-[4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]acetic acid
CID 146453277
5-[4-[1-(2,2-difluoroethyl)azetidin-3-yl]oxypiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453060
tert-butyl N-methyl-N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151665081
5-[4-(1-hydroxy-2-morpholin-4-ylethyl)piperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453027

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate (CID 151274726) is 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CC(NC(=O)OCC(C)(C)C)C3)nc12.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate?
The InChIKey is NXCQLNOBRSOVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-18(2,3)9-29-17(28)24-10-6-26(7-10)13-5-12(19(20,21)22)15-14(25-13)11(8-30-15)16(27)23-4/h5,8,10H,6-7,9H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate?
2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate has a molecular weight of 444.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 151274726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).