[4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol

C33H43N5O2S — CID 143816582

IUPAC[4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol
SMILESCc1cc(C)c(S)c(C)c1.Cc1cc(N[C@H](C)CN)c2cnn(-c3ccc(C(=O)N4CCC(CO)CC4)cc3)c2c1
InChIInChI=1S/C24H31N5O2.C9H12S/c1-16-11-22(27-17(2)13-25)21-14-26-29(23(21)12-16)20-5-3-19(4-6-20)24(31)28-9-7-18(15-30)8-10-28;1-6-4-7(2)9(10)8(3)5-6/h3-6,11-12,14,17-18,27,30H,7-10,13,15,25H2,1-2H3;4-5,10H,1-3H3/t17-;/m1./s1
InChIKeyJOLVKACHZCADTP-UNTBIKODSA-N
MW573.81 g/mol
LogP5.84
Rot. Bonds6

About [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol

[4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol (PubChem CID 143816582) has the molecular formula C33H43N5O2S and a molecular weight of 573.81 g/mol. Its IUPAC name is [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol.

Molecular Properties

Compound Name[4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol
PubChem CID143816582
Molecular FormulaC33H43N5O2S
Molecular Weight573.81 g/mol
Exact Mass573.31
IUPAC Name[4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol
SMILESCc1cc(C)c(S)c(C)c1.Cc1cc(N[C@H](C)CN)c2cnn(-c3ccc(C(=O)N4CCC(CO)CC4)cc3)c2c1
InChIInChI=1S/C24H31N5O2.C9H12S/c1-16-11-22(27-17(2)13-25)21-14-26-29(23(21)12-16)20-5-3-19(4-6-20)24(31)28-9-7-18(15-30)8-10-28;1-6-4-7(2)9(10)8(3)5-6/h3-6,11-12,14,17-18,27,30H,7-10,13,15,25H2,1-2H3;4-5,10H,1-3H3/t17-;/m1./s1
InChIKeyJOLVKACHZCADTP-UNTBIKODSA-N
XLogP5.84
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.81
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol with MolForge

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Related Compounds

N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide
CID 42622918
N-[[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2-pyridinyl]methyl]acetamide
CID 112531754
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
N-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 60956881
[4-(cyclobutylmethylamino)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 132970853
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119376722
[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999970
(1-ethylbenzotriazol-5-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60958042
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
[4-(ethylaminomethyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 80550728
ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112822244
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 61092791

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol?
The IUPAC name of [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol (CID 143816582) is [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol.
What is the SMILES notation for [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol?
The canonical SMILES for [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol is Cc1cc(C)c(S)c(C)c1.Cc1cc(N[C@H](C)CN)c2cnn(-c3ccc(C(=O)N4CCC(CO)CC4)cc3)c2c1.
What is the InChIKey of [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol?
The InChIKey is JOLVKACHZCADTP-UNTBIKODSA-N. The full InChI is InChI=1S/C24H31N5O2.C9H12S/c1-16-11-22(27-17(2)13-25)21-14-26-29(23(21)12-16)20-5-3-19(4-6-20)24(31)28-9-7-18(15-30)8-10-28;1-6-4-7(2)9(10)8(3)5-6/h3-6,11-12,14,17-18,27,30H,7-10,13,15,25H2,1-2H3;4-5,10H,1-3H3/t17-;/m1./s1.
What are the key properties of [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol?
[4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol has a molecular weight of 573.81 g/mol, XLogP of 5.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol is sourced from PubChem (CID 143816582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).