ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C28H29FN6O2S — CID 58265627

IUPACethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(C3(N(C)C)CC3)cc1F)CC2
InChIInChI=1S/C28H29FN6O2S/c1-5-37-27(36)32-26-31-21-10-9-19-23(17-7-6-16(2)30-15-17)33-35(24(19)25(21)38-26)22-11-8-18(14-20(22)29)28(12-13-28)34(3)4/h6-8,11,14-15H,5,9-10,12-13H2,1-4H3,(H,31,32,36)
InChIKeyCRMDKCKCEQDYJQ-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.72
Rot. Bonds6

About ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 58265627) has the molecular formula C28H29FN6O2S and a molecular weight of 532.65 g/mol. Its IUPAC name is ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
PubChem CID58265627
Molecular FormulaC28H29FN6O2S
Molecular Weight532.65 g/mol
Exact Mass532.21
IUPAC Nameethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(C3(N(C)C)CC3)cc1F)CC2
InChIInChI=1S/C28H29FN6O2S/c1-5-37-27(36)32-26-31-21-10-9-19-23(17-7-6-16(2)30-15-17)33-35(24(19)25(21)38-26)22-11-8-18(14-20(22)29)28(12-13-28)34(3)4/h6-8,11,14-15H,5,9-10,12-13H2,1-4H3,(H,31,32,36)
InChIKeyCRMDKCKCEQDYJQ-UHFFFAOYSA-N
XLogP5.72
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The IUPAC name of ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 58265627) is ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The canonical SMILES for ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is CCOC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(C3(N(C)C)CC3)cc1F)CC2.
What is the InChIKey of ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The InChIKey is CRMDKCKCEQDYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2S/c1-5-37-27(36)32-26-31-21-10-9-19-23(17-7-6-16(2)30-15-17)33-35(24(19)25(21)38-26)22-11-8-18(14-20(22)29)28(12-13-28)34(3)4/h6-8,11,14-15H,5,9-10,12-13H2,1-4H3,(H,31,32,36).
What are the key properties of ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 532.65 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 58265627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).