(2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone

C22H26N4OS — CID 42098998

IUPAC(2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccc4sc(N)nc4c3)C2)cc1
InChIInChI=1S/C22H26N4OS/c1-14(2)15-5-8-17(9-6-15)24-18-4-3-11-26(13-18)21(27)16-7-10-20-19(12-16)25-22(23)28-20/h5-10,12,14,18,24H,3-4,11,13H2,1-2H3,(H2,23,25)/t18-/m1/s1
InChIKeyPPXMXRUNGMAMGZ-GOSISDBHSA-N
MW394.54 g/mol
LogP4.72
Rot. Bonds4

About (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone

(2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone (PubChem CID 42098998) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
PubChem CID42098998
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccc4sc(N)nc4c3)C2)cc1
InChIInChI=1S/C22H26N4OS/c1-14(2)15-5-8-17(9-6-15)24-18-4-3-11-26(13-18)21(27)16-7-10-20-19(12-16)25-22(23)28-20/h5-10,12,14,18,24H,3-4,11,13H2,1-2H3,(H2,23,25)/t18-/m1/s1
InChIKeyPPXMXRUNGMAMGZ-GOSISDBHSA-N
XLogP4.72
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone with MolForge

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Related Compounds

methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
CID 25275922
[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]-thiophen-3-ylmethanone
CID 26392166
[3-(4-propan-2-ylanilino)piperidin-1-yl]-pyridin-3-ylmethanone
CID 24817805
methyl 6-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24792970
isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 42240610
2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
CID 146483126
methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 110451323
(2-amino-1,3-benzothiazol-5-yl)-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 155501762
5,6-dimethyl-3-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56915957
1-[4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45235641
1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56865336

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The IUPAC name of (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone (CID 42098998) is (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone is CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccc4sc(N)nc4c3)C2)cc1.
What is the InChIKey of (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The InChIKey is PPXMXRUNGMAMGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-14(2)15-5-8-17(9-6-15)24-18-4-3-11-26(13-18)21(27)16-7-10-20-19(12-16)25-22(23)28-20/h5-10,12,14,18,24H,3-4,11,13H2,1-2H3,(H2,23,25)/t18-/m1/s1.
What are the key properties of (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
(2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone has a molecular weight of 394.54 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-5-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 42098998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).