(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone

C18H17N5O3S2 — CID 108729908

IUPAC(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3S2/c1-12-13(4-2-5-14(12)23(25)26)17(24)21-7-9-22(10-8-21)18-20-19-16(28-18)15-6-3-11-27-15/h2-6,11H,7-10H2,1H3
InChIKeyVPZWUIAURAFBDH-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.45
Rot. Bonds4

About (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone

(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 108729908) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
PubChem CID108729908
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3S2/c1-12-13(4-2-5-14(12)23(25)26)17(24)21-7-9-22(10-8-21)18-20-19-16(28-18)15-6-3-11-27-15/h2-6,11H,7-10H2,1H3
InChIKeyVPZWUIAURAFBDH-UHFFFAOYSA-N
XLogP3.45
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

(2-iodophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753521
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 43982621
2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108729798
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 90506433
N-[4-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108753551
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729896
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729866
methyl 1-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 108773415
1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 108729868
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 27808765

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone (CID 108729908) is (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is VPZWUIAURAFBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-12-13(4-2-5-14(12)23(25)26)17(24)21-7-9-22(10-8-21)18-20-19-16(28-18)15-6-3-11-27-15/h2-6,11H,7-10H2,1H3.
What are the key properties of (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 415.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 108729908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).