5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

C21H33N3O2S — CID 110201718

IUPAC5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccsc1CN1CCC(C(=O)N2CCCCCCNC(=O)CC2)CC1
InChIInChI=1S/C21H33N3O2S/c1-17-9-15-27-19(17)16-23-12-6-18(7-13-23)21(26)24-11-5-3-2-4-10-22-20(25)8-14-24/h9,15,18H,2-8,10-14,16H2,1H3,(H,22,25)
InChIKeyFQEVHWUKROMZBZ-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.18
Rot. Bonds3

About 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201718) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201718
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccsc1CN1CCC(C(=O)N2CCCCCCNC(=O)CC2)CC1
InChIInChI=1S/C21H33N3O2S/c1-17-9-15-27-19(17)16-23-12-6-18(7-13-23)21(26)24-11-5-3-2-4-10-22-20(25)8-14-24/h9,15,18H,2-8,10-14,16H2,1H3,(H,22,25)
InChIKeyFQEVHWUKROMZBZ-UHFFFAOYSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-piperidin-1-yl-4-(thiophen-2-ylmethylamino)butan-1-one
CID 11312069
N~1~,N~1~-dimethyl-N~4~-(thien-2-ylmethyl)piperidine-1,4-dicarboxamide
CID 3239396
N-(1-benzylpiperidin-4-yl)-2-(thiophen-2-yl)acetamide
CID 2712605
N,N-diethyl-1-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxamide
CID 2838079
Piperidine-1,4-dicarboxylic acid 1-benzylamide 4-[(thiophen-2-ylmethyl)-amide]
CID 3222750
1-[(4-methylpiperidin-1-yl)sulfonyl]-N-(thien-2-ylmethyl)piperidine-4-carboxamide
CID 3239787
1-(ethylsulfonyl)-N-(thien-2-ylmethyl)piperidine-4-carboxamide
CID 3241452
1-(pyrrolidin-1-ylsulfonyl)-N-(thien-2-ylmethyl)piperidine-4-carboxamide
CID 3242699
1-cyclopentyl-5-oxo-N-(thien-2-ylmethyl)pyrrolidine-3-carboxamide
CID 3245544
Icosa-5,8,11,14-tetraenoic acid (thiophen-2-ylmethyl)-amide
CID 10272277
N-(1-Benzyl-piperidin-4-yl)-2-thiophen-3-yl-acetamide
CID 10925078
6-keto-N-[(5-methyl-2-thienyl)methyl]-1-phenethyl-nipecotamide
CID 24790154

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201718) is 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is Cc1ccsc1CN1CCC(C(=O)N2CCCCCCNC(=O)CC2)CC1.
What is the InChIKey of 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is FQEVHWUKROMZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-17-9-15-27-19(17)16-23-12-6-18(7-13-23)21(26)24-11-5-3-2-4-10-22-20(25)8-14-24/h9,15,18H,2-8,10-14,16H2,1H3,(H,22,25).
What are the key properties of 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 391.58 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).