3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

C25H29ClN6O2S — CID 89320909

About 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (PubChem CID 89320909) has the molecular formula C25H29ClN6O2S and a molecular weight of 513.07 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
• PubChem CID: 89320909
• Molecular Formula: C25H29ClN6O2S
• Molecular Weight: 513.07 g/mol
• Exact Mass: 512.18
• IUPAC Name: 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
• SMILES: C=C(C)n1nc(C(=O)N2CCC[C@H]2CN2CCCC2)c2sc(NC(=O)c3ccc(C)c(Cl)c3)nc21
• InChI: InChI=1S/C25H29ClN6O2S/c1-15(2)32-22-21(35-25(27-22)28-23(33)17-9-8-16(3)19(26)13-17)20(29-32)24(34)31-12-6-7-18(31)14-30-10-4-5-11-30/h8-9,13,18H,1,4-7,10-12,14H2,2-3H3,(H,27,28,33)/t18-/m0/s1
• InChIKey: CFGGEIWLWUIXST-SFHVURJKSA-N
• XLogP: 4.90
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.07
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?

The IUPAC name of 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (CID 89320909) is 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.

What is the SMILES notation for 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?

The canonical SMILES for 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is C=C(C)n1nc(C(=O)N2CCC[C@H]2CN2CCCC2)c2sc(NC(=O)c3ccc(C)c(Cl)c3)nc21.

What is the InChIKey of 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?

The InChIKey is CFGGEIWLWUIXST-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN6O2S/c1-15(2)32-22-21(35-25(27-22)28-23(33)17-9-8-16(3)19(26)13-17)20(29-32)24(34)31-12-6-7-18(31)14-30-10-4-5-11-30/h8-9,13,18H,1,4-7,10-12,14H2,2-3H3,(H,27,28,33)/t18-/m0/s1.

What are the key properties of 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?

3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide has a molecular weight of 513.07 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is sourced from PubChem (CID 89320909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).