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

C20H20N6O3S2 — CID 137358415

IUPAC(4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(Nc2ncc(SCc3cncnc3)s2)C1
InChIInChI=1S/C20H20N6O3S2/c27-19(15-3-5-17(6-4-15)26(28)29)25-7-1-2-16(11-25)24-20-23-10-18(31-20)30-12-14-8-21-13-22-9-14/h3-6,8-10,13,16H,1-2,7,11-12H2,(H,23,24)
InChIKeyCDZITIUFVRHASB-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.85
Rot. Bonds7

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

(4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 137358415) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
PubChem CID137358415
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name(4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(Nc2ncc(SCc3cncnc3)s2)C1
InChIInChI=1S/C20H20N6O3S2/c27-19(15-3-5-17(6-4-15)26(28)29)25-7-1-2-16(11-25)24-20-23-10-18(31-20)30-12-14-8-21-13-22-9-14/h3-6,8-10,13,16H,1-2,7,11-12H2,(H,23,24)
InChIKeyCDZITIUFVRHASB-UHFFFAOYSA-N
XLogP3.85
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358549
N-[4-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358385
(4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358298
[2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid
CID 137358501
[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)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 126673414
N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160860540
(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-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
(4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone;2-[(2-bromo-1,3-thiazol-5-yl)sulfanylmethyl]-5-tert-butyl-1,3-oxazole;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-cyclopentyl-1,3-thiazol-2-amine;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-pyrrolidin-3-yl]-1,3-thiazol-2-amine;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]-(4-nitrophenyl)methanone;cyclopentanamine;4-nitrobenzoyl chloride;prop-2-enoyl chloride
CID 163572975
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (CID 137358415) is (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(Nc2ncc(SCc3cncnc3)s2)C1.
What is the InChIKey of (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is CDZITIUFVRHASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c27-19(15-3-5-17(6-4-15)26(28)29)25-7-1-2-16(11-25)24-20-23-10-18(31-20)30-12-14-8-21-13-22-9-14/h3-6,8-10,13,16H,1-2,7,11-12H2,(H,23,24).
What are the key properties of (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?
(4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 137358415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).