N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide

C19H27N5OS — CID 91795785

IUPACN-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCC(=O)NC1CC(c2nnc(CNCc3csc4c3CCCC4)n2C)C1
InChIInChI=1S/C19H27N5OS/c1-12(25)21-15-7-13(8-15)19-23-22-18(24(19)2)10-20-9-14-11-26-17-6-4-3-5-16(14)17/h11,13,15,20H,3-10H2,1-2H3,(H,21,25)
InChIKeyZCFQDSMHOOERRI-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.43
Rot. Bonds6

About N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide

N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide (PubChem CID 91795785) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
PubChem CID91795785
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC NameN-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCC(=O)NC1CC(c2nnc(CNCc3csc4c3CCCC4)n2C)C1
InChIInChI=1S/C19H27N5OS/c1-12(25)21-15-7-13(8-15)19-23-22-18(24(19)2)10-20-9-14-11-26-17-6-4-3-5-16(14)17/h11,13,15,20H,3-10H2,1-2H3,(H,21,25)
InChIKeyZCFQDSMHOOERRI-UHFFFAOYSA-N
XLogP2.43
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
CID 91767492
N-[3-[4-methyl-5-[[3-(1,3-thiazol-2-yl)azetidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
CID 91780598
N-[3-[4-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
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2-(5-acetylthiophen-3-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
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CID 91771292
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3-(2-ethylimidazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
CID 131926060
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
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2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122556134
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
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(2R)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxolane-2-carboxamide
CID 91786393
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-3-carboxamide;hydrochloride
CID 154903589

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The IUPAC name of N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide (CID 91795785) is N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide.
What is the SMILES notation for N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The canonical SMILES for N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide is CC(=O)NC1CC(c2nnc(CNCc3csc4c3CCCC4)n2C)C1.
What is the InChIKey of N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The InChIKey is ZCFQDSMHOOERRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-12(25)21-15-7-13(8-15)19-23-22-18(24(19)2)10-20-9-14-11-26-17-6-4-3-5-16(14)17/h11,13,15,20H,3-10H2,1-2H3,(H,21,25).
What are the key properties of N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide has a molecular weight of 373.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide is sourced from PubChem (CID 91795785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).