4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide

C27H27ClN6O2S — CID 58265512

IUPAC4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C(C)C)nc3)nn1-c1ccc(C(=O)N(C)C)cc1Cl)CC2
InChIInChI=1S/C27H27ClN6O2S/c1-14(2)20-9-6-17(13-29-20)23-18-8-10-21-25(37-27(31-21)30-15(3)35)24(18)34(32-23)22-11-7-16(12-19(22)28)26(36)33(4)5/h6-7,9,11-14H,8,10H2,1-5H3,(H,30,31,35)
InChIKeyIGMYPHSGYWGRHV-UHFFFAOYSA-N
MW535.07 g/mol
LogP5.59
Rot. Bonds5

About 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide

4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide (PubChem CID 58265512) has the molecular formula C27H27ClN6O2S and a molecular weight of 535.07 g/mol. Its IUPAC name is 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide
PubChem CID58265512
Molecular FormulaC27H27ClN6O2S
Molecular Weight535.07 g/mol
Exact Mass534.16
IUPAC Name4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C(C)C)nc3)nn1-c1ccc(C(=O)N(C)C)cc1Cl)CC2
InChIInChI=1S/C27H27ClN6O2S/c1-14(2)20-9-6-17(13-29-20)23-18-8-10-21-25(37-27(31-21)30-15(3)35)24(18)34(32-23)22-11-7-16(12-19(22)28)26(36)33(4)5/h6-7,9,11-14H,8,10H2,1-5H3,(H,30,31,35)
InChIKeyIGMYPHSGYWGRHV-UHFFFAOYSA-N
XLogP5.59
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide?
The IUPAC name of 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide (CID 58265512) is 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C(C)C)nc3)nn1-c1ccc(C(=O)N(C)C)cc1Cl)CC2.
What is the InChIKey of 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide?
The InChIKey is IGMYPHSGYWGRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2S/c1-14(2)20-9-6-17(13-29-20)23-18-8-10-21-25(37-27(31-21)30-15(3)35)24(18)34(32-23)22-11-7-16(12-19(22)28)26(36)33(4)5/h6-7,9,11-14H,8,10H2,1-5H3,(H,30,31,35).
What are the key properties of 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide?
4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide has a molecular weight of 535.07 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-acetamido-3-(6-propan-2-yl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 58265512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).