N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide

C17H21ClN6O5S2 — CID 46271929

IUPACN-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C17H21ClN6O5S2/c1-2-3-4-15(25)19-16-20-21-17(30-16)31(28,29)23-9-7-22(8-10-23)13-6-5-12(18)11-14(13)24(26)27/h5-6,11H,2-4,7-10H2,1H3,(H,19,20,25)
InChIKeyGKDLMOVBKHBGMT-UHFFFAOYSA-N
MW488.98 g/mol
LogP2.74
Rot. Bonds8

About N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide

N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 46271929) has the molecular formula C17H21ClN6O5S2 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID46271929
Molecular FormulaC17H21ClN6O5S2
Molecular Weight488.98 g/mol
Exact Mass488.07
IUPAC NameN-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C17H21ClN6O5S2/c1-2-3-4-15(25)19-16-20-21-17(30-16)31(28,29)23-9-7-22(8-10-23)13-6-5-12(18)11-14(13)24(26)27/h5-6,11H,2-4,7-10H2,1H3,(H,19,20,25)
InChIKeyGKDLMOVBKHBGMT-UHFFFAOYSA-N
XLogP2.74
TPSA138.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2,4-dichloro-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
CID 100761146
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 25336969
2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 22517544
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide (CID 46271929) is N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1.
What is the InChIKey of N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is GKDLMOVBKHBGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O5S2/c1-2-3-4-15(25)19-16-20-21-17(30-16)31(28,29)23-9-7-22(8-10-23)13-6-5-12(18)11-14(13)24(26)27/h5-6,11H,2-4,7-10H2,1H3,(H,19,20,25).
What are the key properties of N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide?
N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 488.98 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 46271929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).