2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C22H30BrN7O2S — CID 167138675

IUPAC2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCC1NC=C(NC(=O)NCC2CCN(C(C)C)CC2)C=C1NC(=O)c1cnn2cc(Br)sc12
InChIInChI=1S/C22H30BrN7O2S/c1-13(2)29-6-4-15(5-7-29)9-25-22(32)27-16-8-18(14(3)24-10-16)28-20(31)17-11-26-30-12-19(23)33-21(17)30/h8,10-15,24H,4-7,9H2,1-3H3,(H,28,31)(H2,25,27,32)
InChIKeyHIQOSDMTQIOTBA-UHFFFAOYSA-N
MW536.50 g/mol
LogP3.02
Rot. Bonds6

About 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 167138675) has the molecular formula C22H30BrN7O2S and a molecular weight of 536.50 g/mol. Its IUPAC name is 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID167138675
Molecular FormulaC22H30BrN7O2S
Molecular Weight536.50 g/mol
Exact Mass535.14
IUPAC Name2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCC1NC=C(NC(=O)NCC2CCN(C(C)C)CC2)C=C1NC(=O)c1cnn2cc(Br)sc12
InChIInChI=1S/C22H30BrN7O2S/c1-13(2)29-6-4-15(5-7-29)9-25-22(32)27-16-8-18(14(3)24-10-16)28-20(31)17-11-26-30-12-19(23)33-21(17)30/h8,10-15,24H,4-7,9H2,1-3H3,(H,28,31)(H2,25,27,32)
InChIKeyHIQOSDMTQIOTBA-UHFFFAOYSA-N
XLogP3.02
TPSA102.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167139767
N-[5-[[2-(cyclopropylmethylamino)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167138837
N-[5-[[2-(cyclobutylamino)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167139826
N-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethylcarbamoyl]-2-methyl-1,2-dihydropyridin-3-yl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167138708
N-[2-methyl-5-[2-(1,4-oxazepan-4-yl)ethylcarbamoyl]-1,2-dihydropyridin-3-yl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167138659
N-[5-[2-(3,3-difluoropiperidin-1-yl)ethylcarbamoyl]-2-methyl-1,2-dihydropyridin-3-yl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167139062
N-[5-[[2-(3-methoxy-3-methylazetidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]-2-(2-methoxy-3-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167138965
N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]-2-(2-ethyl-3-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 167138775
2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114438
2-bromo-N-[2-methyl-5-[[2-(2-methylpropylamino)acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547836
5-amino-1-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
CID 115330698
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The IUPAC name of 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 167138675) is 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.
What is the SMILES notation for 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The canonical SMILES for 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is CC1NC=C(NC(=O)NCC2CCN(C(C)C)CC2)C=C1NC(=O)c1cnn2cc(Br)sc12.
What is the InChIKey of 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is HIQOSDMTQIOTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN7O2S/c1-13(2)29-6-4-15(5-7-29)9-25-22(32)27-16-8-18(14(3)24-10-16)28-20(31)17-11-26-30-12-19(23)33-21(17)30/h8,10-15,24H,4-7,9H2,1-3H3,(H,28,31)(H2,25,27,32).
What are the key properties of 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 536.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-methyl-5-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoylamino]-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 167138675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).