2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide

C25H30BrN7OS — CID 3467267

IUPAC2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Br)cc1)Nc1ccccc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H30BrN7OS/c26-19-10-12-21(13-11-19)33-25(28-29-30-33)35-18-24(34)27-22-8-4-5-9-23(22)32-16-14-31(15-17-32)20-6-2-1-3-7-20/h4-5,8-13,20H,1-3,6-7,14-18H2,(H,27,34)
InChIKeyLIHVDBKPNCSSRX-UHFFFAOYSA-N
MW556.53 g/mol
LogP4.61
Rot. Bonds7

About 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3467267) has the molecular formula C25H30BrN7OS and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
PubChem CID3467267
Molecular FormulaC25H30BrN7OS
Molecular Weight556.53 g/mol
Exact Mass555.14
IUPAC Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Br)cc1)Nc1ccccc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H30BrN7OS/c26-19-10-12-21(13-11-19)33-25(28-29-30-33)35-18-24(34)27-22-8-4-5-9-23(22)32-16-14-31(15-17-32)20-6-2-1-3-7-20/h4-5,8-13,20H,1-3,6-7,14-18H2,(H,27,34)
InChIKeyLIHVDBKPNCSSRX-UHFFFAOYSA-N
XLogP4.61
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4680043
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4993355
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
CID 4026581
N-cyclopentyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2621097
2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-cyclopentylbenzamide
CID 16535735
N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3454246
N-(4-bromo-2-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24571050
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4274871
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-cyclohexyl-N-methylacetamide
CID 3931597
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 3570863
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4263706
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18874212

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide (CID 3467267) is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide is O=C(CSc1nnnn1-c1ccc(Br)cc1)Nc1ccccc1N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is LIHVDBKPNCSSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN7OS/c26-19-10-12-21(13-11-19)33-25(28-29-30-33)35-18-24(34)27-22-8-4-5-9-23(22)32-16-14-31(15-17-32)20-6-2-1-3-7-20/h4-5,8-13,20H,1-3,6-7,14-18H2,(H,27,34).
What are the key properties of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 556.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3467267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).