N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide

C18H23N3O2S — CID 124776779

IUPACN-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)s1
InChIInChI=1S/C18H23N3O2S/c1-13-19-9-17(24-13)18(23)20-16-11-21(8-7-15(16)12-22)10-14-5-3-2-4-6-14/h2-6,9,15-16,22H,7-8,10-12H2,1H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyITENLHAOKPZPRN-HOTGVXAUSA-N
MW345.47 g/mol
LogP2.06
Rot. Bonds5

About N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 124776779) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID124776779
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)s1
InChIInChI=1S/C18H23N3O2S/c1-13-19-9-17(24-13)18(23)20-16-11-21(8-7-15(16)12-22)10-14-5-3-2-4-6-14/h2-6,9,15-16,22H,7-8,10-12H2,1H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyITENLHAOKPZPRN-HOTGVXAUSA-N
XLogP2.06
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-4-methylthiophene-3-carboxamide
CID 98854261
N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-fluoropyridine-2-carboxamide
CID 124725548
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 124740057
N-[(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-fluoropyridine-3-carboxamide
CID 98887099
N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide
CID 97248022
[(3R,4S)-1-benzyl-3-(ethylamino)piperidin-4-yl]methanol
CID 97177578
1-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3-phenylurea
CID 98775527
N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,3-difluorobutanamide
CID 125138738
N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000354
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97328592
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
[(3R,4R)-1-benzyl-3-(propan-2-ylamino)piperidin-4-yl]methanol
CID 129426897

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 124776779) is N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)s1.
What is the InChIKey of N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ITENLHAOKPZPRN-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-19-9-17(24-13)18(23)20-16-11-21(8-7-15(16)12-22)10-14-5-3-2-4-6-14/h2-6,9,15-16,22H,7-8,10-12H2,1H3,(H,20,23)/t15-,16-/m0/s1.
What are the key properties of N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 124776779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).