N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C35H39ClN6O3S — CID 162015237

IUPACN-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)CC3CCC(N4C[C@@H](C)O[C@@H](C)C4)CC3)cc1Cl)CC2
InChIInChI=1S/C35H39ClN6O3S/c1-20-18-41(19-21(2)45-20)26-9-6-23(7-10-26)15-31(44)24-8-13-30(28(36)16-24)42-33-27(32(40-42)25-5-4-14-37-17-25)11-12-29-34(33)46-35(39-29)38-22(3)43/h4-5,8,13-14,16-17,20-21,23,26H,6-7,9-12,15,18-19H2,1-3H3,(H,38,39,43)/t20-,21+,23?,26?
InChIKeyYUACACBLWOWBKM-JQJBEQFSSA-N
MW659.26 g/mol
LogP7.01
Rot. Bonds7

About N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 162015237) has the molecular formula C35H39ClN6O3S and a molecular weight of 659.26 g/mol. Its IUPAC name is N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID162015237
Molecular FormulaC35H39ClN6O3S
Molecular Weight659.26 g/mol
Exact Mass658.25
IUPAC NameN-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)CC3CCC(N4C[C@@H](C)O[C@@H](C)C4)CC3)cc1Cl)CC2
InChIInChI=1S/C35H39ClN6O3S/c1-20-18-41(19-21(2)45-20)26-9-6-23(7-10-26)15-31(44)24-8-13-30(28(36)16-24)42-33-27(32(40-42)25-5-4-14-37-17-25)11-12-29-34(33)46-35(39-29)38-22(3)43/h4-5,8,13-14,16-17,20-21,23,26H,6-7,9-12,15,18-19H2,1-3H3,(H,38,39,43)/t20-,21+,23?,26?
InChIKeyYUACACBLWOWBKM-JQJBEQFSSA-N
XLogP7.01
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.26
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 162015237) is N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)CC3CCC(N4C[C@@H](C)O[C@@H](C)C4)CC3)cc1Cl)CC2.
What is the InChIKey of N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is YUACACBLWOWBKM-JQJBEQFSSA-N. The full InChI is InChI=1S/C35H39ClN6O3S/c1-20-18-41(19-21(2)45-20)26-9-6-23(7-10-26)15-31(44)24-8-13-30(28(36)16-24)42-33-27(32(40-42)25-5-4-14-37-17-25)11-12-29-34(33)46-35(39-29)38-22(3)43/h4-5,8,13-14,16-17,20-21,23,26H,6-7,9-12,15,18-19H2,1-3H3,(H,38,39,43)/t20-,21+,23?,26?.
What are the key properties of N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 659.26 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]acetyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 162015237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).