tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C28H30N6O3S — CID 139441058

IUPACtert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H30N6O3S/c1-27(2,3)37-26(36)33-11-10-28(16-33)12-19(13-28)34-21-7-5-4-6-20(21)31-25(34)32-24(35)23-9-8-22(38-23)18-14-29-17-30-15-18/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H,31,32,35)
InChIKeyIYWDHSFXPNPJRD-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 139441058) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID139441058
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Nametert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H30N6O3S/c1-27(2,3)37-26(36)33-11-10-28(16-33)12-19(13-28)34-21-7-5-4-6-20(21)31-25(34)32-24(35)23-9-8-22(38-23)18-14-29-17-30-15-18/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H,31,32,35)
InChIKeyIYWDHSFXPNPJRD-UHFFFAOYSA-N
XLogP5.77
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 139441058) is tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is IYWDHSFXPNPJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-27(2,3)37-26(36)33-11-10-28(16-33)12-19(13-28)34-21-7-5-4-6-20(21)31-25(34)32-24(35)23-9-8-22(38-23)18-14-29-17-30-15-18/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H,31,32,35).
What are the key properties of tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(5-pyrimidin-5-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 139441058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).