5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide

C27H31N7O2 — CID 53464412

IUPAC5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCNCC3)c2)nn1
InChIInChI=1S/C27H31N7O2/c1-18-5-6-20(30-26(35)24-7-8-25(36-24)27(2,3)4)14-23(18)34-17-22(31-32-34)19-13-21(16-29-15-19)33-11-9-28-10-12-33/h5-8,13-17,28H,9-12H2,1-4H3,(H,30,35)
InChIKeySEUPGAKGRSBRCW-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.19
Rot. Bonds5

About 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide

5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide (PubChem CID 53464412) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide
PubChem CID53464412
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCNCC3)c2)nn1
InChIInChI=1S/C27H31N7O2/c1-18-5-6-20(30-26(35)24-7-8-25(36-24)27(2,3)4)14-23(18)34-17-22(31-32-34)19-13-21(16-29-15-19)33-11-9-28-10-12-33/h5-8,13-17,28H,9-12H2,1-4H3,(H,30,35)
InChIKeySEUPGAKGRSBRCW-UHFFFAOYSA-N
XLogP4.19
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide (CID 53464412) is 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide is Cc1ccc(NC(=O)c2ccc(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCNCC3)c2)nn1.
What is the InChIKey of 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is SEUPGAKGRSBRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-18-5-6-20(30-26(35)24-7-8-25(36-24)27(2,3)4)14-23(18)34-17-22(31-32-34)19-13-21(16-29-15-19)33-11-9-28-10-12-33/h5-8,13-17,28H,9-12H2,1-4H3,(H,30,35).
What are the key properties of 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide?
5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 53464412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).