tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C25H30N4O3S — CID 3316782

IUPACtert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cs2)CC1
InChIInChI=1S/C25H30N4O3S/c1-25(2,3)32-24(31)28-11-8-16(9-12-28)22-27-21(15-33-22)23(30)29-13-10-18-17-6-4-5-7-19(17)26-20(18)14-29/h4-7,15-16,26H,8-14H2,1-3H3
InChIKeyCIWLRIDVBXFAJC-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.94
Rot. Bonds2

About tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3316782) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID3316782
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Nametert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cs2)CC1
InChIInChI=1S/C25H30N4O3S/c1-25(2,3)32-24(31)28-11-8-16(9-12-28)22-27-21(15-33-22)23(30)29-13-10-18-17-6-4-5-7-19(17)26-20(18)14-29/h4-7,15-16,26H,8-14H2,1-3H3
InChIKeyCIWLRIDVBXFAJC-UHFFFAOYSA-N
XLogP4.94
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3316782) is tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CIWLRIDVBXFAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-25(2,3)32-24(31)28-11-8-16(9-12-28)22-27-21(15-33-22)23(30)29-13-10-18-17-6-4-5-7-19(17)26-20(18)14-29/h4-7,15-16,26H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 466.61 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3316782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).