(2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine

C26H29N5O4 — CID 95313608

IUPAC(2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
SMILESCc1cnn([C@@H](C)[C@H](C)N(Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1
InChIInChI=1S/C26H29N5O4/c1-16-12-27-31(13-16)18(3)17(2)30(14-21-19(4)34-25(28-21)23-8-6-10-32-23)15-22-20(5)35-26(29-22)24-9-7-11-33-24/h6-13,17-18H,14-15H2,1-5H3/t17-,18-/m0/s1
InChIKeyDHRBIJQSLQMFJV-ROUUACIJSA-N
MW475.55 g/mol
LogP5.96
Rot. Bonds9

About (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine

(2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (PubChem CID 95313608) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine.

Molecular Properties

Compound Name(2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
PubChem CID95313608
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name(2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
SMILESCc1cnn([C@@H](C)[C@H](C)N(Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1
InChIInChI=1S/C26H29N5O4/c1-16-12-27-31(13-16)18(3)17(2)30(14-21-19(4)34-25(28-21)23-8-6-10-32-23)15-22-20(5)35-26(29-22)24-9-7-11-33-24/h6-13,17-18H,14-15H2,1-5H3/t17-,18-/m0/s1
InChIKeyDHRBIJQSLQMFJV-ROUUACIJSA-N
XLogP5.96
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The IUPAC name of (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (CID 95313608) is (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine.
What is the SMILES notation for (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The canonical SMILES for (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine is Cc1cnn([C@@H](C)[C@H](C)N(Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1.
What is the InChIKey of (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The InChIKey is DHRBIJQSLQMFJV-ROUUACIJSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-16-12-27-31(13-16)18(3)17(2)30(14-21-19(4)34-25(28-21)23-8-6-10-32-23)15-22-20(5)35-26(29-22)24-9-7-11-33-24/h6-13,17-18H,14-15H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
(2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine has a molecular weight of 475.55 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,N-bis[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine is sourced from PubChem (CID 95313608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).