tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate

C24H30F3N5O5S2 — CID 146571331

IUPACtert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=NC(=O)Nc1c2c(nc(C(F)(F)F)c1C1CC1)CCC2)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C24H30F3N5O5S2/c1-22(2,3)37-21(34)32-39(36,15-11-28-19(38-15)23(4,5)35)31-20(33)30-17-13-7-6-8-14(13)29-18(24(25,26)27)16(17)12-9-10-12/h11-12,35H,6-10H2,1-5H3,(H2,29,30,31,32,33,34,36)
InChIKeyRHMUYHAMMHVXEJ-UHFFFAOYSA-N
MW589.66 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate

tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate (PubChem CID 146571331) has the molecular formula C24H30F3N5O5S2 and a molecular weight of 589.66 g/mol. Its IUPAC name is tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
PubChem CID146571331
Molecular FormulaC24H30F3N5O5S2
Molecular Weight589.66 g/mol
Exact Mass589.16
IUPAC Nametert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=NC(=O)Nc1c2c(nc(C(F)(F)F)c1C1CC1)CCC2)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C24H30F3N5O5S2/c1-22(2,3)37-21(34)32-39(36,15-11-28-19(38-15)23(4,5)35)31-20(33)30-17-13-7-6-8-14(13)29-18(24(25,26)27)16(17)12-9-10-12/h11-12,35H,6-10H2,1-5H3,(H2,29,30,31,32,33,34,36)
InChIKeyRHMUYHAMMHVXEJ-UHFFFAOYSA-N
XLogP5.65
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate (CID 146571331) is tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=NC(=O)Nc1c2c(nc(C(F)(F)F)c1C1CC1)CCC2)c1cnc(C(C)(C)O)s1.
What is the InChIKey of tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The InChIKey is RHMUYHAMMHVXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O5S2/c1-22(2,3)37-21(34)32-39(36,15-11-28-19(38-15)23(4,5)35)31-20(33)30-17-13-7-6-8-14(13)29-18(24(25,26)27)16(17)12-9-10-12/h11-12,35H,6-10H2,1-5H3,(H2,29,30,31,32,33,34,36).
What are the key properties of tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate has a molecular weight of 589.66 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate is sourced from PubChem (CID 146571331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).