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

C14H14ClN5O3S — CID 108729477

IUPAC(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1nnc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)s1
InChIInChI=1S/C14H14ClN5O3S/c1-9-16-17-14(24-9)19-6-4-18(5-7-19)13(21)10-2-3-11(15)12(8-10)20(22)23/h2-3,8H,4-7H2,1H3
InChIKeyDJYQQPVLMWIIFT-UHFFFAOYSA-N
MW367.82 g/mol
LogP2.37
Rot. Bonds3

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

(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 108729477) has the molecular formula C14H14ClN5O3S and a molecular weight of 367.82 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
PubChem CID108729477
Molecular FormulaC14H14ClN5O3S
Molecular Weight367.82 g/mol
Exact Mass367.05
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1nnc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)s1
InChIInChI=1S/C14H14ClN5O3S/c1-9-16-17-14(24-9)19-6-4-18(5-7-19)13(21)10-2-3-11(15)12(8-10)20(22)23/h2-3,8H,4-7H2,1H3
InChIKeyDJYQQPVLMWIIFT-UHFFFAOYSA-N
XLogP2.37
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
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(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
(4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 1029630
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
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CID 90539530
(4-chloro-3-nitrophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
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(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
5-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-1,3-dihydroindol-2-one
CID 108809003
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865
(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058158
(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778654

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone (CID 108729477) is (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone is Cc1nnc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)s1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is DJYQQPVLMWIIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3S/c1-9-16-17-14(24-9)19-6-4-18(5-7-19)13(21)10-2-3-11(15)12(8-10)20(22)23/h2-3,8H,4-7H2,1H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 367.82 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 108729477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).