tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate

C20H27N7O2S — CID 140930406

IUPACtert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate
SMILES[C-]#[N+]c1ncc(N2CC(NC(=O)OC(C)(C)C)CCC2C)nc1Nc1cc(C)ns1
InChIInChI=1S/C20H27N7O2S/c1-12-9-16(30-26-12)25-18-17(21-6)22-10-15(24-18)27-11-14(8-7-13(27)2)23-19(28)29-20(3,4)5/h9-10,13-14H,7-8,11H2,1-5H3,(H,23,28)(H,24,25)
InChIKeyFAYJZTAXAYALHQ-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate

tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate (PubChem CID 140930406) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate
PubChem CID140930406
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC Nametert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate
SMILES[C-]#[N+]c1ncc(N2CC(NC(=O)OC(C)(C)C)CCC2C)nc1Nc1cc(C)ns1
InChIInChI=1S/C20H27N7O2S/c1-12-9-16(30-26-12)25-18-17(21-6)22-10-15(24-18)27-11-14(8-7-13(27)2)23-19(28)29-20(3,4)5/h9-10,13-14H,7-8,11H2,1-5H3,(H,23,28)(H,24,25)
InChIKeyFAYJZTAXAYALHQ-UHFFFAOYSA-N
XLogP4.42
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate (CID 140930406) is tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate is [C-]#[N+]c1ncc(N2CC(NC(=O)OC(C)(C)C)CCC2C)nc1Nc1cc(C)ns1.
What is the InChIKey of tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate?
The InChIKey is FAYJZTAXAYALHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-12-9-16(30-26-12)25-18-17(21-6)22-10-15(24-18)27-11-14(8-7-13(27)2)23-19(28)29-20(3,4)5/h9-10,13-14H,7-8,11H2,1-5H3,(H,23,28)(H,24,25).
What are the key properties of tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate has a molecular weight of 429.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-isocyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]-6-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 140930406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).