2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole

C20H26N2OS — CID 97422817

IUPAC2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(C[C@H]2CN(Cc3nccs3)CC[C@@H]2OCC2CC2)cc1
InChIInChI=1S/C20H26N2OS/c1-2-4-16(5-3-1)12-18-13-22(14-20-21-9-11-24-20)10-8-19(18)23-15-17-6-7-17/h1-5,9,11,17-19H,6-8,10,12-15H2/t18-,19-/m0/s1
InChIKeyJBVKXXFZDUCBCV-OALUTQOASA-N
MW342.51 g/mol
LogP4.00
Rot. Bonds7

About 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole

2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 97422817) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID97422817
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(C[C@H]2CN(Cc3nccs3)CC[C@@H]2OCC2CC2)cc1
InChIInChI=1S/C20H26N2OS/c1-2-4-16(5-3-1)12-18-13-22(14-20-21-9-11-24-20)10-8-19(18)23-15-17-6-7-17/h1-5,9,11,17-19H,6-8,10,12-15H2/t18-,19-/m0/s1
InChIKeyJBVKXXFZDUCBCV-OALUTQOASA-N
XLogP4.00
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

4-(4-Fluorobenzyl)-1-(1,3-thiazol-2-ylmethyl)piperidine
CID 28078617
4-(2-Fluorobenzyl)-1-(1,3-thiazol-2-ylmethyl)piperidine
CID 29057023
2-(1-Naphthylmethyl)-4-(1,3-thiazol-2-ylmethyl)morpholine
CID 45237236
3-[2-(3,4-Difluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
CID 45241028
2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole
CID 97422376
2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 97422425
2-[[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole
CID 97422510
2-[[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole
CID 97423382
N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118744094
(2S)-2-(2,2-diphenylethyl)-4-(1,3-thiazol-2-ylmethyl)morpholine
CID 28739903
4-(1,3-Thiazol-2-ylmethyl)-2-[3-(trifluoromethyl)benzyl]morpholine
CID 50953401
2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022805

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole (CID 97422817) is 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole is c1ccc(C[C@H]2CN(Cc3nccs3)CC[C@@H]2OCC2CC2)cc1.
What is the InChIKey of 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is JBVKXXFZDUCBCV-OALUTQOASA-N. The full InChI is InChI=1S/C20H26N2OS/c1-2-4-16(5-3-1)12-18-13-22(14-20-21-9-11-24-20)10-8-19(18)23-15-17-6-7-17/h1-5,9,11,17-19H,6-8,10,12-15H2/t18-,19-/m0/s1.
What are the key properties of 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole?
2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 342.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97422817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).