1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

C26H30N4O2S2 — CID 138042381

IUPAC1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCc1nc(CSc2ccccc2C(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cs1
InChIInChI=1S/C26H30N4O2S2/c1-18-29-22(16-33-18)17-34-24-10-3-2-9-23(24)26(32)28-13-19-6-4-7-20(12-19)14-30-11-5-8-21(15-30)25(27)31/h2-4,6-7,9-10,12,16,21H,5,8,11,13-15,17H2,1H3,(H2,27,31)(H,28,32)
InChIKeyRXUHOPGDXCVHAI-UHFFFAOYSA-N
MW494.69 g/mol
LogP4.37
Rot. Bonds9

About 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 138042381) has the molecular formula C26H30N4O2S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID138042381
Molecular FormulaC26H30N4O2S2
Molecular Weight494.69 g/mol
Exact Mass494.18
IUPAC Name1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCc1nc(CSc2ccccc2C(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cs1
InChIInChI=1S/C26H30N4O2S2/c1-18-29-22(16-33-18)17-34-24-10-3-2-9-23(24)26(32)28-13-19-6-4-7-20(12-19)14-30-11-5-8-21(15-30)25(27)31/h2-4,6-7,9-10,12,16,21H,5,8,11,13-15,17H2,1H3,(H2,27,31)(H,28,32)
InChIKeyRXUHOPGDXCVHAI-UHFFFAOYSA-N
XLogP4.37
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31344407
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55798569
1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900678
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid
CID 119173516
1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900668
1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758842
1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154836332
1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 119600746

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 138042381) is 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is Cc1nc(CSc2ccccc2C(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cs1.
What is the InChIKey of 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is RXUHOPGDXCVHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S2/c1-18-29-22(16-33-18)17-34-24-10-3-2-9-23(24)26(32)28-13-19-6-4-7-20(12-19)14-30-11-5-8-21(15-30)25(27)31/h2-4,6-7,9-10,12,16,21H,5,8,11,13-15,17H2,1H3,(H2,27,31)(H,28,32).
What are the key properties of 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 494.69 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 138042381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).