N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C20H26BrN5OS — CID 42161060

IUPACN-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C20H26BrN5OS/c1-24(13-15-7-3-4-8-17(15)21)18(27)14-28-20-23-22-19(26(20)16-9-10-16)25-11-5-2-6-12-25/h3-4,7-8,16H,2,5-6,9-14H2,1H3
InChIKeyLBWVOXGELOLHIO-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.12
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 42161060) has the molecular formula C20H26BrN5OS and a molecular weight of 464.43 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID42161060
Molecular FormulaC20H26BrN5OS
Molecular Weight464.43 g/mol
Exact Mass463.10
IUPAC NameN-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C20H26BrN5OS/c1-24(13-15-7-3-4-8-17(15)21)18(27)14-28-20-23-22-19(26(20)16-9-10-16)25-11-5-2-6-12-25/h3-4,7-8,16H,2,5-6,9-14H2,1H3
InChIKeyLBWVOXGELOLHIO-UHFFFAOYSA-N
XLogP4.12
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-bromophenyl)methyl]-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-methylacetamide
CID 24521893
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CID 16586072
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 42161364
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CID 17390631
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 42160894
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 30475733
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55357749
N-[(2-bromophenyl)methyl]-N-methylcyclohexanecarboxamide
CID 60630961
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 24591521
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
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CID 16586058
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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 42161060) is N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CN(Cc1ccccc1Br)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is LBWVOXGELOLHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5OS/c1-24(13-15-7-3-4-8-17(15)21)18(27)14-28-20-23-22-19(26(20)16-9-10-16)25-11-5-2-6-12-25/h3-4,7-8,16H,2,5-6,9-14H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 464.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 42161060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).