4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide

C25H22ClN7O2S — CID 59255663

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N[C@@H]3C[C@H]3N)cc1Cl)CC2
InChIInChI=1S/C25H22ClN7O2S/c1-12(34)29-25-31-18-6-5-15-21(14-3-2-8-28-11-14)32-33(22(15)23(18)36-25)20-7-4-13(9-16(20)26)24(35)30-19-10-17(19)27/h2-4,7-9,11,17,19H,5-6,10,27H2,1H3,(H,30,35)(H,29,31,34)/t17-,19-/m1/s1
InChIKeySPPXOUPRMUYJER-IEBWSBKVSA-N
MW520.02 g/mol
LogP3.60
Rot. Bonds5

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide (PubChem CID 59255663) has the molecular formula C25H22ClN7O2S and a molecular weight of 520.02 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide
PubChem CID59255663
Molecular FormulaC25H22ClN7O2S
Molecular Weight520.02 g/mol
Exact Mass519.12
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N[C@@H]3C[C@H]3N)cc1Cl)CC2
InChIInChI=1S/C25H22ClN7O2S/c1-12(34)29-25-31-18-6-5-15-21(14-3-2-8-28-11-14)32-33(22(15)23(18)36-25)20-7-4-13(9-16(20)26)24(35)30-19-10-17(19)27/h2-4,7-9,11,17,19H,5-6,10,27H2,1H3,(H,30,35)(H,29,31,34)/t17-,19-/m1/s1
InChIKeySPPXOUPRMUYJER-IEBWSBKVSA-N
XLogP3.60
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.02
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide (CID 59255663) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide.
What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N[C@@H]3C[C@H]3N)cc1Cl)CC2.
What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide?
The InChIKey is SPPXOUPRMUYJER-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H22ClN7O2S/c1-12(34)29-25-31-18-6-5-15-21(14-3-2-8-28-11-14)32-33(22(15)23(18)36-25)20-7-4-13(9-16(20)26)24(35)30-19-10-17(19)27/h2-4,7-9,11,17,19H,5-6,10,27H2,1H3,(H,30,35)(H,29,31,34)/t17-,19-/m1/s1.
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide has a molecular weight of 520.02 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide is sourced from PubChem (CID 59255663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).