N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C19H25N5O3S — CID 30584271

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCCCCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)s1
InChIInChI=1S/C19H25N5O3S/c1-3-4-5-17-21-22-19(28-17)20-18(25)15-12-14(24(26)27)6-7-16(15)23-10-8-13(2)9-11-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,22,25)
InChIKeyDTNXCONNYINZQK-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.28
Rot. Bonds7

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 30584271) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID30584271
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCCCCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)s1
InChIInChI=1S/C19H25N5O3S/c1-3-4-5-17-21-22-19(28-17)20-18(25)15-12-14(24(26)27)6-7-16(15)23-10-8-13(2)9-11-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,22,25)
InChIKeyDTNXCONNYINZQK-UHFFFAOYSA-N
XLogP4.28
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991509
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26360859
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 30584271) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CCCCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is DTNXCONNYINZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-3-4-5-17-21-22-19(28-17)20-18(25)15-12-14(24(26)27)6-7-16(15)23-10-8-13(2)9-11-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,22,25).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 403.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 30584271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).