[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone

C16H16ClIN2OS — CID 27841614

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H16ClIN2OS/c17-15-5-4-14(22-15)11-19-6-8-20(9-7-19)16(21)12-2-1-3-13(18)10-12/h1-5,10H,6-9,11H2
InChIKeyILXHAUIERFPRSC-UHFFFAOYSA-N
MW446.74 g/mol
LogP3.96
Rot. Bonds3

About [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone (PubChem CID 27841614) has the molecular formula C16H16ClIN2OS and a molecular weight of 446.74 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone
PubChem CID27841614
Molecular FormulaC16H16ClIN2OS
Molecular Weight446.74 g/mol
Exact Mass445.97
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H16ClIN2OS/c17-15-5-4-14(22-15)11-19-6-8-20(9-7-19)16(21)12-2-1-3-13(18)10-12/h1-5,10H,6-9,11H2
InChIKeyILXHAUIERFPRSC-UHFFFAOYSA-N
XLogP3.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.74
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]thiophene-2-sulfonamide
CID 134061909
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 27841360
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]-(4-fluorophenyl)methanone
CID 37200999
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(thiadiazol-4-yl)methanone
CID 56817002
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 60954103
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone (CID 27841614) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone is O=C(c1cccc(I)c1)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone?
The InChIKey is ILXHAUIERFPRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClIN2OS/c17-15-5-4-14(22-15)11-19-6-8-20(9-7-19)16(21)12-2-1-3-13(18)10-12/h1-5,10H,6-9,11H2.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone has a molecular weight of 446.74 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 27841614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).