2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide

C16H17ClN4O3S — CID 78775864

IUPAC2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CN2CCCCC2)cs1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H17ClN4O3S/c17-14-5-4-12(21(23)24)8-13(14)15(22)19-16-18-11(10-25-16)9-20-6-2-1-3-7-20/h4-5,8,10H,1-3,6-7,9H2,(H,18,19,22)
InChIKeyLMIXMRKLTDBSAA-UHFFFAOYSA-N
MW380.86 g/mol
LogP3.94
Rot. Bonds5

About 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide

2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 78775864) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID78775864
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC Name2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CN2CCCCC2)cs1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H17ClN4O3S/c17-14-5-4-12(21(23)24)8-13(14)15(22)19-16-18-11(10-25-16)9-20-6-2-1-3-7-20/h4-5,8,10H,1-3,6-7,9H2,(H,18,19,22)
InChIKeyLMIXMRKLTDBSAA-UHFFFAOYSA-N
XLogP3.94
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 78776017
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46680161
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153
2-hydroxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 134051886
2-methyl-5-methylsulfonyl-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182384
2-(2-cyanophenyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 29329498
2-chloro-5-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 19226631
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 17477064
3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 138001675
3-fluoro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 154737418
2-(4-chlorophenyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 30184342

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide (CID 78775864) is 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(CN2CCCCC2)cs1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is LMIXMRKLTDBSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c17-14-5-4-12(21(23)24)8-13(14)15(22)19-16-18-11(10-25-16)9-20-6-2-1-3-7-20/h4-5,8,10H,1-3,6-7,9H2,(H,18,19,22).
What are the key properties of 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide?
2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 380.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 78775864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).