ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate

C22H21N5O3S — CID 86872439

IUPACethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(NC(=O)c3cnn(Cc4ccccc4)c3C)cc2s1
InChIInChI=1S/C22H21N5O3S/c1-3-30-22(29)26-21-25-18-10-9-16(11-19(18)31-21)24-20(28)17-12-23-27(14(17)2)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyZVZOXCNQFHGNBP-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.67
Rot. Bonds6

About ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate

ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 86872439) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate
PubChem CID86872439
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Nameethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(NC(=O)c3cnn(Cc4ccccc4)c3C)cc2s1
InChIInChI=1S/C22H21N5O3S/c1-3-30-22(29)26-21-25-18-10-9-16(11-19(18)31-21)24-20(28)17-12-23-27(14(17)2)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyZVZOXCNQFHGNBP-UHFFFAOYSA-N
XLogP4.67
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
CID 86950155
1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
CID 86875192
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate
CID 10517757
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43952222
ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
CID 86950156
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 17026851
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 60557678
methyl N-[4-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 78890376
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 57257022
N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 39092966

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate (CID 86872439) is ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(NC(=O)c3cnn(Cc4ccccc4)c3C)cc2s1.
What is the InChIKey of ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is ZVZOXCNQFHGNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-30-22(29)26-21-25-18-10-9-16(11-19(18)31-21)24-20(28)17-12-23-27(14(17)2)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate?
ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 435.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 86872439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).