1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea

C23H27N7O3S — CID 42777031

IUPAC1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea
SMILESCc1ccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1
InChIInChI=1S/C23H27N7O3S/c1-17-2-4-18(5-3-17)16-21-26-23(34-27-21)29-14-12-28(13-15-29)11-10-24-22(31)25-19-6-8-20(9-7-19)30(32)33/h2-9H,10-16H2,1H3,(H2,24,25,31)
InChIKeyBPVPBLALPTXHCW-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.29
Rot. Bonds8

About 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea

1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea (PubChem CID 42777031) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea
PubChem CID42777031
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea
SMILESCc1ccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1
InChIInChI=1S/C23H27N7O3S/c1-17-2-4-18(5-3-17)16-21-26-23(34-27-21)29-14-12-28(13-15-29)11-10-24-22(31)25-19-6-8-20(9-7-19)30(32)33/h2-9H,10-16H2,1H3,(H2,24,25,31)
InChIKeyBPVPBLALPTXHCW-UHFFFAOYSA-N
XLogP3.29
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4217672
1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea
CID 5027568
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 5015037
1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 3881774
1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3943604
1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea
CID 3886230
ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate
CID 4309828
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide
CID 4046372
1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3554982
N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclopentanecarboxamide
CID 3936527
N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2,2-diphenylacetamide
CID 4041282
1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4666325

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea (CID 42777031) is 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea is Cc1ccc(Cc2nsc(N3CCN(CCNC(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1.
What is the InChIKey of 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea?
The InChIKey is BPVPBLALPTXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-17-2-4-18(5-3-17)16-21-26-23(34-27-21)29-14-12-28(13-15-29)11-10-24-22(31)25-19-6-8-20(9-7-19)30(32)33/h2-9H,10-16H2,1H3,(H2,24,25,31).
What are the key properties of 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea?
1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea has a molecular weight of 481.58 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42777031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).