(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone

C20H22N6OS2 — CID 137358549

IUPAC(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cncnc4)s3)C2)cc1
InChIInChI=1S/C20H22N6OS2/c21-16-5-3-15(4-6-16)19(27)26-7-1-2-17(11-26)25-20-24-10-18(29-20)28-12-14-8-22-13-23-9-14/h3-6,8-10,13,17H,1-2,7,11-12,21H2,(H,24,25)/t17-/m1/s1
InChIKeyBUYGDNRJUCIHBK-QGZVFWFLSA-N
MW426.57 g/mol
LogP3.52
Rot. Bonds6

About (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone

(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 137358549) has the molecular formula C20H22N6OS2 and a molecular weight of 426.57 g/mol. Its IUPAC name is (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
PubChem CID137358549
Molecular FormulaC20H22N6OS2
Molecular Weight426.57 g/mol
Exact Mass426.13
IUPAC Name(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cncnc4)s3)C2)cc1
InChIInChI=1S/C20H22N6OS2/c21-16-5-3-15(4-6-16)19(27)26-7-1-2-17(11-26)25-20-24-10-18(29-20)28-12-14-8-22-13-23-9-14/h3-6,8-10,13,17H,1-2,7,11-12,21H2,(H,24,25)/t17-/m1/s1
InChIKeyBUYGDNRJUCIHBK-QGZVFWFLSA-N
XLogP3.52
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358415
(4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358298
N-[4-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358385
(4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 126673414
(4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone
CID 166779287
[4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358174
(4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160976572
[2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid
CID 137358501
N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160860540
(4-aminopyridin-1-ium-1-yl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 162781834
N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358229
tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 137358288

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (CID 137358549) is (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cncnc4)s3)C2)cc1.
What is the InChIKey of (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is BUYGDNRJUCIHBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N6OS2/c21-16-5-3-15(4-6-16)19(27)26-7-1-2-17(11-26)25-20-24-10-18(29-20)28-12-14-8-22-13-23-9-14/h3-6,8-10,13,17H,1-2,7,11-12,21H2,(H,24,25)/t17-/m1/s1.
What are the key properties of (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 426.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 137358549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).