3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C23H25N7O2S — CID 175759559

IUPAC3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(NC(=O)CN2CC(C)(C)C2)cc1-c1c(-c2cc[nH]c2)sc2c(C(N)=O)cnn12
InChIInChI=1S/C23H25N7O2S/c1-13-16(6-15(8-26-13)28-18(31)10-29-11-23(2,3)12-29)19-20(14-4-5-25-7-14)33-22-17(21(24)32)9-27-30(19)22/h4-9,25H,10-12H2,1-3H3,(H2,24,32)(H,28,31)
InChIKeySQSKJKYBMMPHPV-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.14
Rot. Bonds6

About 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 175759559) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

Compound Name3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID175759559
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(NC(=O)CN2CC(C)(C)C2)cc1-c1c(-c2cc[nH]c2)sc2c(C(N)=O)cnn12
InChIInChI=1S/C23H25N7O2S/c1-13-16(6-15(8-26-13)28-18(31)10-29-11-23(2,3)12-29)19-20(14-4-5-25-7-14)33-22-17(21(24)32)9-27-30(19)22/h4-9,25H,10-12H2,1-3H3,(H2,24,32)(H,28,31)
InChIKeySQSKJKYBMMPHPV-UHFFFAOYSA-N
XLogP3.14
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The IUPAC name of 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 175759559) is 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.
What is the SMILES notation for 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The canonical SMILES for 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(NC(=O)CN2CC(C)(C)C2)cc1-c1c(-c2cc[nH]c2)sc2c(C(N)=O)cnn12.
What is the InChIKey of 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is SQSKJKYBMMPHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-13-16(6-15(8-26-13)28-18(31)10-29-11-23(2,3)12-29)19-20(14-4-5-25-7-14)33-22-17(21(24)32)9-27-30(19)22/h4-9,25H,10-12H2,1-3H3,(H2,24,32)(H,28,31).
What are the key properties of 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 463.57 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 175759559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).