1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

C27H29N5OS — CID 58265664

IUPAC1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
SMILESCCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(CC(=O)CNC)sc2-3)cn1
InChIInChI=1S/C27H29N5OS/c1-4-7-19-11-10-18(15-29-19)25-21-12-13-22-27(34-24(30-22)14-20(33)16-28-3)26(21)32(31-25)23-9-6-5-8-17(23)2/h5-6,8-11,15,28H,4,7,12-14,16H2,1-3H3
InChIKeyQIVYDPMNOIQSNC-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.75
Rot. Bonds8

About 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (PubChem CID 58265664) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.

Molecular Properties

Compound Name1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
PubChem CID58265664
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC Name1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
SMILESCCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(CC(=O)CNC)sc2-3)cn1
InChIInChI=1S/C27H29N5OS/c1-4-7-19-11-10-18(15-29-19)25-21-12-13-22-27(34-24(30-22)14-20(33)16-28-3)26(21)32(31-25)23-9-6-5-8-17(23)2/h5-6,8-11,15,28H,4,7,12-14,16H2,1-3H3
InChIKeyQIVYDPMNOIQSNC-UHFFFAOYSA-N
XLogP4.75
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(dimethylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
CID 58265766
N,N-dimethyl-2-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
CID 58256669
5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one
CID 58256777
N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87688270
N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
CID 147574206
N-methyl-2-[5-[6-(methylamino)-3-pyridinyl]-3-(2-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
CID 58256629
1-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-(2-methoxyethyl)urea
CID 87688862
2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
CID 58256658
N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265573
1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
CID 123200009
N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 159148594
1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
CID 58265682

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The IUPAC name of 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (CID 58265664) is 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.
What is the SMILES notation for 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The canonical SMILES for 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is CCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(CC(=O)CNC)sc2-3)cn1.
What is the InChIKey of 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The InChIKey is QIVYDPMNOIQSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-4-7-19-11-10-18(15-29-19)25-21-12-13-22-27(34-24(30-22)14-20(33)16-28-3)26(21)32(31-25)23-9-6-5-8-17(23)2/h5-6,8-11,15,28H,4,7,12-14,16H2,1-3H3.
What are the key properties of 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one has a molecular weight of 471.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[1-(2-methylphenyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is sourced from PubChem (CID 58265664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).