3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

C26H33N3O2S — CID 122587097

IUPAC3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC1CC1)Nc1ccc(C(CC)CC(=O)O)cc1Nc1ccc2nc(C)sc2c1
InChIInChI=1S/C26H33N3O2S/c1-4-18(14-26(30)31)19-8-10-22(28-20(5-2)12-17-6-7-17)24(13-19)29-21-9-11-23-25(15-21)32-16(3)27-23/h8-11,13,15,17-18,20,28-29H,4-7,12,14H2,1-3H3,(H,30,31)
InChIKeyQZVRRJUKPMERIU-UHFFFAOYSA-N
MW451.64 g/mol
LogP7.31
Rot. Bonds11

About 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (PubChem CID 122587097) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
PubChem CID122587097
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC1CC1)Nc1ccc(C(CC)CC(=O)O)cc1Nc1ccc2nc(C)sc2c1
InChIInChI=1S/C26H33N3O2S/c1-4-18(14-26(30)31)19-8-10-22(28-20(5-2)12-17-6-7-17)24(13-19)29-21-9-11-23-25(15-21)32-16(3)27-23/h8-11,13,15,17-18,20,28-29H,4-7,12,14H2,1-3H3,(H,30,31)
InChIKeyQZVRRJUKPMERIU-UHFFFAOYSA-N
XLogP7.31
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid with MolForge

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Related Compounds

3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122586774
(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
CID 122587422
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
CID 122586676
3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
CID 122586273
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
CID 130297688
3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
CID 130297697
2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol
CID 116994009
N-(1-cyclopropylethyl)-2-methyl-1,3-benzothiazol-6-amine
CID 43682682
2-methyl-N-(1-phenylbutan-2-yl)-1,3-benzothiazol-6-amine
CID 79008754
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423410
(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid
CID 126451493
4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 79511681

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (CID 122587097) is 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is CCC(CC1CC1)Nc1ccc(C(CC)CC(=O)O)cc1Nc1ccc2nc(C)sc2c1.
What is the InChIKey of 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The InChIKey is QZVRRJUKPMERIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-4-18(14-26(30)31)19-8-10-22(28-20(5-2)12-17-6-7-17)24(13-19)29-21-9-11-23-25(15-21)32-16(3)27-23/h8-11,13,15,17-18,20,28-29H,4-7,12,14H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid has a molecular weight of 451.64 g/mol, XLogP of 7.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122587097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).