tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate

C31H38N6O5S — CID 137026602

IUPACtert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(N2Cc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3S2(=O)=O)CC1
InChIInChI=1S/C31H38N6O5S/c1-31(2,3)42-30(39)19-8-11-23(12-9-19)36-18-21-16-22(10-13-26(21)43(36,40)41)34-28-27-25(14-15-33-29(27)38)37(35-28)24-7-5-4-6-20(24)17-32/h10,13-16,19-20,23-24H,4-9,11-12,18H2,1-3H3,(H,33,38)(H,34,35)/t19?,20-,23?,24+/m1/s1
InChIKeyGKFSQPPFXMPNHC-GPYWDQNKSA-N
MW606.75 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate

tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 137026602) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID137026602
Molecular FormulaC31H38N6O5S
Molecular Weight606.75 g/mol
Exact Mass606.26
IUPAC Nametert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(N2Cc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3S2(=O)=O)CC1
InChIInChI=1S/C31H38N6O5S/c1-31(2,3)42-30(39)19-8-11-23(12-9-19)36-18-21-16-22(10-13-26(21)43(36,40)41)34-28-27-25(14-15-33-29(27)38)37(35-28)24-7-5-4-6-20(24)17-32/h10,13-16,19-20,23-24H,4-9,11-12,18H2,1-3H3,(H,33,38)(H,34,35)/t19?,20-,23?,24+/m1/s1
InChIKeyGKFSQPPFXMPNHC-GPYWDQNKSA-N
XLogP5.13
TPSA150.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
CID 137089698
tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dihydroxy-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
CID 137089696
(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217771
(2S)-2-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217791
cis-(1S,2S)-2-[3-[[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950712
cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950713
2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089791
5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 136950728
(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298323
2-[3-[(1,1-dihydroxy-2,3-dimethyl-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089792
2-[3-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137060932
cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate (CID 137026602) is tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(N2Cc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3S2(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is GKFSQPPFXMPNHC-GPYWDQNKSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-31(2,3)42-30(39)19-8-11-23(12-9-19)36-18-21-16-22(10-13-26(21)43(36,40)41)34-28-27-25(14-15-33-29(27)38)37(35-28)24-7-5-4-6-20(24)17-32/h10,13-16,19-20,23-24H,4-9,11-12,18H2,1-3H3,(H,33,38)(H,34,35)/t19?,20-,23?,24+/m1/s1.
What are the key properties of tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 606.75 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 137026602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).