4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide

C23H29N5O2S — CID 155983878

IUPAC4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCCN(Cc1cnn(CC)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1
InChIInChI=1S/C23H29N5O2S/c1-3-27(15-17-14-25-28(4-2)16-17)20-9-11-30-21(13-20)18-5-7-19(8-6-18)22(29)26-23-24-10-12-31-23/h5-8,10,12,14,16,20-21H,3-4,9,11,13,15H2,1-2H3,(H,24,26,29)/t20-,21+/m1/s1
InChIKeySUYCIMQVCGUXIV-RTWAWAEBSA-N
MW439.59 g/mol
LogP4.35
Rot. Bonds8

About 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide

4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 155983878) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID155983878
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCCN(Cc1cnn(CC)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1
InChIInChI=1S/C23H29N5O2S/c1-3-27(15-17-14-25-28(4-2)16-17)20-9-11-30-21(13-20)18-5-7-19(8-6-18)22(29)26-23-24-10-12-31-23/h5-8,10,12,14,16,20-21H,3-4,9,11,13,15H2,1-2H3,(H,24,26,29)/t20-,21+/m1/s1
InChIKeySUYCIMQVCGUXIV-RTWAWAEBSA-N
XLogP4.35
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide
CID 110130640
N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide
CID 110130618
N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
CID 110130013
2-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]acetic acid
CID 62125880
4-[cyclopentyl(methyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 7656045
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
2-[cyclopropyl(ethyl)amino]-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]acetamide
CID 129006245
2-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol
CID 62128079
7-methyl-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763742
4-ethyl-N-[2-(4-fluorophenyl)oxan-4-yl]-N-methylpyridine-2-carboxamide
CID 122141274
4-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 95121025
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 2867614

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 155983878) is 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide is CCN(Cc1cnn(CC)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1.
What is the InChIKey of 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is SUYCIMQVCGUXIV-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-3-27(15-17-14-25-28(4-2)16-17)20-9-11-30-21(13-20)18-5-7-19(8-6-18)22(29)26-23-24-10-12-31-23/h5-8,10,12,14,16,20-21H,3-4,9,11,13,15H2,1-2H3,(H,24,26,29)/t20-,21+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide?
4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 439.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]oxan-2-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 155983878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).