N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

C16H26N6O3S — CID 72891878

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)NC2C=CS(=O)(=O)C2)CC1
InChIInChI=1S/C16H26N6O3S/c1-13-4-8-21(9-5-13)11-15-18-19-20-22(15)7-2-3-16(23)17-14-6-10-26(24,25)12-14/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,17,23)
InChIKeyYOXQXCPJOOAWJI-UHFFFAOYSA-N
MW382.49 g/mol
LogP0.11
Rot. Bonds7

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (PubChem CID 72891878) has the molecular formula C16H26N6O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
PubChem CID72891878
Molecular FormulaC16H26N6O3S
Molecular Weight382.49 g/mol
Exact Mass382.18
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)NC2C=CS(=O)(=O)C2)CC1
InChIInChI=1S/C16H26N6O3S/c1-13-4-8-21(9-5-13)11-15-18-19-20-22(15)7-2-3-16(23)17-14-6-10-26(24,25)12-14/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,17,23)
InChIKeyYOXQXCPJOOAWJI-UHFFFAOYSA-N
XLogP0.11
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide
CID 45247401
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide
CID 72859104
N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide
CID 72874641
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 97272022
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 97272023
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 97277879
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 97277880

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (CID 72891878) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is CC1CCN(Cc2nnnn2CCCC(=O)NC2C=CS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The InChIKey is YOXQXCPJOOAWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3S/c1-13-4-8-21(9-5-13)11-15-18-19-20-22(15)7-2-3-16(23)17-14-6-10-26(24,25)12-14/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,17,23).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide has a molecular weight of 382.49 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is sourced from PubChem (CID 72891878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).