tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate

C29H31ClN8O3S — CID 59006536

IUPACtert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2
InChIInChI=1S/C29H31ClN8O3S/c1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30/h4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39)/t18-/m0/s1
InChIKeyRXARCWGFEAUFLF-SFHVURJKSA-N
MW607.14 g/mol
LogP5.73
Rot. Bonds5

About tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 59006536) has the molecular formula C29H31ClN8O3S and a molecular weight of 607.14 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID59006536
Molecular FormulaC29H31ClN8O3S
Molecular Weight607.14 g/mol
Exact Mass606.19
IUPAC Nametert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2
InChIInChI=1S/C29H31ClN8O3S/c1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30/h4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39)/t18-/m0/s1
InChIKeyRXARCWGFEAUFLF-SFHVURJKSA-N
XLogP5.73
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.14
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea
CID 24765001
1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
CID 24765088
tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
CID 59006486
tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
CID 59006535
N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide
CID 59011260
N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide
CID 59011264
N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylpropanamide
CID 59011289
N-[1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59011306
N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide
CID 59703184
methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
CID 59703229
tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
CID 89325808
tert-butyl (2R)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
CID 89325928

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate (CID 59006536) is tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2.
What is the InChIKey of tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RXARCWGFEAUFLF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31ClN8O3S/c1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30/h4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 607.14 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59006536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).