3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide

C29H31N5O3S — CID 87164314

IUPAC3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
SMILESCN(C)c1c(Oc2cccc(NC(=O)c3cccc(C(C)(C)N)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C29H31N5O3S/c1-29(2,30)19-8-5-7-18(15-19)27(36)31-20-9-6-10-21(16-20)37-23-14-13-22-25(24(23)34(3)4)38-28(32-22)33-26(35)17-11-12-17/h5-10,13-17H,11-12,30H2,1-4H3,(H,31,36)(H,32,33,35)
InChIKeyGGZIZUBNHGEXOZ-UHFFFAOYSA-N
MW529.67 g/mol
LogP5.95
Rot. Bonds8

About 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide

3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide (PubChem CID 87164314) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
PubChem CID87164314
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
SMILESCN(C)c1c(Oc2cccc(NC(=O)c3cccc(C(C)(C)N)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C29H31N5O3S/c1-29(2,30)19-8-5-7-18(15-19)27(36)31-20-9-6-10-21(16-20)37-23-14-13-22-25(24(23)34(3)4)38-28(32-22)33-26(35)17-11-12-17/h5-10,13-17H,11-12,30H2,1-4H3,(H,31,36)(H,32,33,35)
InChIKeyGGZIZUBNHGEXOZ-UHFFFAOYSA-N
XLogP5.95
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59454473
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 88865817
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
CID 87373966
N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 58349020
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide
CID 88865818
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 57387329
3-(cyclopropanecarbonylamino)-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 55879231
N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide
CID 86644693

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The IUPAC name of 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide (CID 87164314) is 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The canonical SMILES for 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide is CN(C)c1c(Oc2cccc(NC(=O)c3cccc(C(C)(C)N)c3)c2)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The InChIKey is GGZIZUBNHGEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-29(2,30)19-8-5-7-18(15-19)27(36)31-20-9-6-10-21(16-20)37-23-14-13-22-25(24(23)34(3)4)38-28(32-22)33-26(35)17-11-12-17/h5-10,13-17H,11-12,30H2,1-4H3,(H,31,36)(H,32,33,35).
What are the key properties of 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide has a molecular weight of 529.67 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide is sourced from PubChem (CID 87164314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).