3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C17H15N5O3S — CID 1451901

IUPAC3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nnc(-c2cccnc2)s1
InChIInChI=1S/C17H15N5O3S/c1-2-9-21(16(23)12-5-3-7-14(10-12)22(24)25)17-20-19-15(26-17)13-6-4-8-18-11-13/h3-8,10-11H,2,9H2,1H3
InChIKeyYJXHKPWOQBPWTI-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.57
Rot. Bonds6

About 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide

3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 1451901) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID1451901
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nnc(-c2cccnc2)s1
InChIInChI=1S/C17H15N5O3S/c1-2-9-21(16(23)12-5-3-7-14(10-12)22(24)25)17-20-19-15(26-17)13-6-4-8-18-11-13/h3-8,10-11H,2,9H2,1H3
InChIKeyYJXHKPWOQBPWTI-UHFFFAOYSA-N
XLogP3.57
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.57
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

3-chloro-N-ethyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1451867
N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 3212807
N-(2-methoxyethyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3230912
N-ethyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1451861
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995783
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3216733
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44925767
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide
CID 3230592
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
CID 53351275
S-methyl N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)carbamothioate
CID 87085130
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44926734

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 1451901) is 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nnc(-c2cccnc2)s1.
What is the InChIKey of 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is YJXHKPWOQBPWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-2-9-21(16(23)12-5-3-7-14(10-12)22(24)25)17-20-19-15(26-17)13-6-4-8-18-11-13/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 369.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-propyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 1451901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).