3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C25H29N9O3S — CID 175759603

IUPAC3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCNC(=O)Cn1cc(-c2sc3c(C(N)=O)cnn3c2-c2cc(NC(=O)CN3CC(C)(C)C3)cnc2C)cn1
InChIInChI=1S/C25H29N9O3S/c1-14-17(5-16(7-28-14)31-20(36)10-32-12-25(2,3)13-32)21-22(15-6-29-33(9-15)11-19(35)27-4)38-24-18(23(26)37)8-30-34(21)24/h5-9H,10-13H2,1-4H3,(H2,26,37)(H,27,35)(H,31,36)
InChIKeyDCHQHWQFYIOWJA-UHFFFAOYSA-N
MW535.63 g/mol
LogP1.75
Rot. Bonds8

About 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-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-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 175759603) has the molecular formula C25H29N9O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-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-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID175759603
Molecular FormulaC25H29N9O3S
Molecular Weight535.63 g/mol
Exact Mass535.21
IUPAC Name3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCNC(=O)Cn1cc(-c2sc3c(C(N)=O)cnn3c2-c2cc(NC(=O)CN3CC(C)(C)C3)cnc2C)cn1
InChIInChI=1S/C25H29N9O3S/c1-14-17(5-16(7-28-14)31-20(36)10-32-12-25(2,3)13-32)21-22(15-6-29-33(9-15)11-19(35)27-4)38-24-18(23(26)37)8-30-34(21)24/h5-9H,10-13H2,1-4H3,(H2,26,37)(H,27,35)(H,31,36)
InChIKeyDCHQHWQFYIOWJA-UHFFFAOYSA-N
XLogP1.75
TPSA152.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-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-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 175759603) is 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-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-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-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-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is CNC(=O)Cn1cc(-c2sc3c(C(N)=O)cnn3c2-c2cc(NC(=O)CN3CC(C)(C)C3)cnc2C)cn1.
What is the InChIKey of 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is DCHQHWQFYIOWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3S/c1-14-17(5-16(7-28-14)31-20(36)10-32-12-25(2,3)13-32)21-22(15-6-29-33(9-15)11-19(35)27-4)38-24-18(23(26)37)8-30-34(21)24/h5-9H,10-13H2,1-4H3,(H2,26,37)(H,27,35)(H,31,36).
What are the key properties of 3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-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-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 175759603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).