tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate

C21H22N6O3S — CID 164548048

IUPACtert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate
SMILESCc1ncc(NC(=O)OC(C)(C)C)cc1NC(=O)c1cnn2cc(-c3cc[nH]c3)sc12
InChIInChI=1S/C21H22N6O3S/c1-12-16(7-14(9-23-12)25-20(29)30-21(2,3)4)26-18(28)15-10-24-27-11-17(31-19(15)27)13-5-6-22-8-13/h5-11,22H,1-4H3,(H,25,29)(H,26,28)
InChIKeyZIJDIMVVEMSORA-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate

tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate (PubChem CID 164548048) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate
PubChem CID164548048
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Nametert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate
SMILESCc1ncc(NC(=O)OC(C)(C)C)cc1NC(=O)c1cnn2cc(-c3cc[nH]c3)sc12
InChIInChI=1S/C21H22N6O3S/c1-12-16(7-14(9-23-12)25-20(29)30-21(2,3)4)26-18(28)15-10-24-27-11-17(31-19(15)27)13-5-6-22-8-13/h5-11,22H,1-4H3,(H,25,29)(H,26,28)
InChIKeyZIJDIMVVEMSORA-UHFFFAOYSA-N
XLogP4.69
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-[[2-(2-methoxy-3-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methyl-3-pyridinyl]carbamate;molecular hydrogen
CID 164548246
N-[2-methyl-5-(methylcarbamoyl)-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547259
N-[5-[[(2S,4R)-1,4-dimethylpyrrolidine-2-carbonyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164548254
2-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547921
N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547372
ethyl 6-methyl-5-[[2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]pyridine-3-carboxylate
CID 164548132
N-[5-[[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164548250
6-methyl-5-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]pyridine-3-carboxylic acid
CID 164547893
N-(5-carbamoyl-2-methyl-3-pyridinyl)-2-pyridin-3-ylpyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547502
N-[5-[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547560
2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[(3R)-3-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164548154
2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[(3S)-3-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167139020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate (CID 164548048) is tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate is Cc1ncc(NC(=O)OC(C)(C)C)cc1NC(=O)c1cnn2cc(-c3cc[nH]c3)sc12.
What is the InChIKey of tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate?
The InChIKey is ZIJDIMVVEMSORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-12-16(7-14(9-23-12)25-20(29)30-21(2,3)4)26-18(28)15-10-24-27-11-17(31-19(15)27)13-5-6-22-8-13/h5-11,22H,1-4H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate?
tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate has a molecular weight of 438.51 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate is sourced from PubChem (CID 164548048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).