2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine

C25H32N6O2S — CID 124964614

IUPAC2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine
SMILESCc1nc(N=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1
InChIInChI=1S/C25H32N6O2S/c1-17-21(34-24(27-17)28-25(29(2)3)30(4)5)23(32)31-14-10-9-13-20(31)22-26-16-19(33-22)15-18-11-7-6-8-12-18/h6-8,11-12,16,20H,9-10,13-15H2,1-5H3/t20-/m0/s1
InChIKeyHYPNASGOPBJPQC-FQEVSTJZSA-N
MW480.64 g/mol
LogP4.51
Rot. Bonds5

About 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine

2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine (PubChem CID 124964614) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine
PubChem CID124964614
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine
SMILESCc1nc(N=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1
InChIInChI=1S/C25H32N6O2S/c1-17-21(34-24(27-17)28-25(29(2)3)30(4)5)23(32)31-14-10-9-13-20(31)22-26-16-19(33-22)15-18-11-7-6-8-12-18/h6-8,11-12,16,20H,9-10,13-15H2,1-5H3/t20-/m0/s1
InChIKeyHYPNASGOPBJPQC-FQEVSTJZSA-N
XLogP4.51
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]methanone
CID 132767514
6-[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 125011996
[(2R)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 124959977
[2-(5-benzyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-phenylmethanone
CID 110131433
[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-phenylmethanone
CID 124998094
[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 124999923
[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 124954942
[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 124972691
6-[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 124969150
[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 125013156
1-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 124955389
[2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110119921

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine (CID 124964614) is 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine is Cc1nc(N=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1.
What is the InChIKey of 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine?
The InChIKey is HYPNASGOPBJPQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-17-21(34-24(27-17)28-25(29(2)3)30(4)5)23(32)31-14-10-9-13-20(31)22-26-16-19(33-22)15-18-11-7-6-8-12-18/h6-8,11-12,16,20H,9-10,13-15H2,1-5H3/t20-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine?
2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine has a molecular weight of 480.64 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 124964614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).