methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate

C31H32N6O4S — CID 141473128

IUPACmethyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2s1
InChIInChI=1S/C31H32N6O4S/c1-19-10-12-21(13-11-19)37-27(17-26(36-37)31(2,3)4)34-28(38)32-18-20-8-6-7-9-24(20)41-22-14-15-23-25(16-22)42-29(33-23)35-30(39)40-5/h6-17H,18H2,1-5H3,(H2,32,34,38)(H,33,35,39)
InChIKeyKWQXNJJVGNBXTC-UHFFFAOYSA-N
MW584.70 g/mol
LogP7.38
Rot. Bonds7

About methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate

methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 141473128) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
PubChem CID141473128
Molecular FormulaC31H32N6O4S
Molecular Weight584.70 g/mol
Exact Mass584.22
IUPAC Namemethyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2s1
InChIInChI=1S/C31H32N6O4S/c1-19-10-12-21(13-11-19)37-27(17-26(36-37)31(2,3)4)34-28(38)32-18-20-8-6-7-9-24(20)41-22-14-15-23-25(16-22)42-29(33-23)35-30(39)40-5/h6-17H,18H2,1-5H3,(H2,32,34,38)(H,33,35,39)
InChIKeyKWQXNJJVGNBXTC-UHFFFAOYSA-N
XLogP7.38
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 173490347
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]urea
CID 59151778
1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 59151890
2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate
CID 118395656
1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
CID 129021130
methyl 3-[3-tert-butyl-5-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methylcarbamoylamino]pyrazol-1-yl]benzoate
CID 59151912
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
CID 59151802
(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide
CID 172809144
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151981
1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea
CID 24875693

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate (CID 141473128) is methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2s1.
What is the InChIKey of methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is KWQXNJJVGNBXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-19-10-12-21(13-11-19)37-27(17-26(36-37)31(2,3)4)34-28(38)32-18-20-8-6-7-9-24(20)41-22-14-15-23-25(16-22)42-29(33-23)35-30(39)40-5/h6-17H,18H2,1-5H3,(H2,32,34,38)(H,33,35,39).
What are the key properties of methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate?
methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 584.70 g/mol, XLogP of 7.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 141473128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).