3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride

C16H29Cl2N3OS — CID 120503386

IUPAC3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)NCC1CCCN(Cc2cccs2)C1.Cl.Cl
InChIInChI=1S/C16H27N3OS.2ClH/c1-12(13(2)17)16(20)18-9-14-5-3-7-19(10-14)11-15-6-4-8-21-15;;/h4,6,8,12-14H,3,5,7,9-11,17H2,1-2H3,(H,18,20);2*1H
InChIKeyCOYXVZYZVHAVLQ-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.90
Rot. Bonds6

About 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride

3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride (PubChem CID 120503386) has the molecular formula C16H29Cl2N3OS and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
PubChem CID120503386
Molecular FormulaC16H29Cl2N3OS
Molecular Weight382.40 g/mol
Exact Mass381.14
IUPAC Name3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)NCC1CCCN(Cc2cccs2)C1.Cl.Cl
InChIInChI=1S/C16H27N3OS.2ClH/c1-12(13(2)17)16(20)18-9-14-5-3-7-19(10-14)11-15-6-4-8-21-15;;/h4,6,8,12-14H,3,5,7,9-11,17H2,1-2H3,(H,18,20);2*1H
InChIKeyCOYXVZYZVHAVLQ-UHFFFAOYSA-N
XLogP2.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865348
3-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119865366
2-(3-methylphenoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215548
1-(2-hydroxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49280156
3-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119865370
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
1-[(2-chlorophenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49260983
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 119865360
(2S,4S)-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120634827
1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 110910670
4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
CID 56564994

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride (CID 120503386) is 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride is CC(N)C(C)C(=O)NCC1CCCN(Cc2cccs2)C1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride?
The InChIKey is COYXVZYZVHAVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.2ClH/c1-12(13(2)17)16(20)18-9-14-5-3-7-19(10-14)11-15-6-4-8-21-15;;/h4,6,8,12-14H,3,5,7,9-11,17H2,1-2H3,(H,18,20);2*1H.
What are the key properties of 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride?
3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride has a molecular weight of 382.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 120503386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).