N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide

C27H33N5O3S2 — CID 146646288

IUPACN-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)[C@H]2C)cc1
InChIInChI=1S/C27H33N5O3S2/c1-6-22(33)30-19-11-9-18(10-12-19)25(34)32-13-7-8-20(17(32)2)31-26-29-15-24(37-26)36-16-23-28-14-21(35-23)27(3,4)5/h6,9-12,14-15,17,20H,1,7-8,13,16H2,2-5H3,(H,29,31)(H,30,33)/t17-,20-/m1/s1
InChIKeyUYZMRCLCECMQPF-YLJYHZDGSA-N
MW539.73 g/mol
LogP5.95
Rot. Bonds8

About N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 146646288) has the molecular formula C27H33N5O3S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID146646288
Molecular FormulaC27H33N5O3S2
Molecular Weight539.73 g/mol
Exact Mass539.20
IUPAC NameN-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)[C@H]2C)cc1
InChIInChI=1S/C27H33N5O3S2/c1-6-22(33)30-19-11-9-18(10-12-19)25(34)32-13-7-8-20(17(32)2)31-26-29-15-24(37-26)36-16-23-28-14-21(35-23)27(3,4)5/h6,9-12,14-15,17,20H,1,7-8,13,16H2,2-5H3,(H,29,31)(H,30,33)/t17-,20-/m1/s1
InChIKeyUYZMRCLCECMQPF-YLJYHZDGSA-N
XLogP5.95
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide (CID 146646288) is N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)[C@H]2C)cc1.
What is the InChIKey of N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is UYZMRCLCECMQPF-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H33N5O3S2/c1-6-22(33)30-19-11-9-18(10-12-19)25(34)32-13-7-8-20(17(32)2)31-26-29-15-24(37-26)36-16-23-28-14-21(35-23)27(3,4)5/h6,9-12,14-15,17,20H,1,7-8,13,16H2,2-5H3,(H,29,31)(H,30,33)/t17-,20-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 539.73 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146646288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).