N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide

C16H17N3O3S — CID 60571613

IUPACN-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CCCCCC2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O3S/c20-15(11-7-5-6-9-13(11)19(21)22)18-16-17-12-8-3-1-2-4-10-14(12)23-16/h5-7,9H,1-4,8,10H2,(H,17,18,20)
InChIKeyTWGDTIKODMXYFS-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.96
Rot. Bonds3

About N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide

N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide (PubChem CID 60571613) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
PubChem CID60571613
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CCCCCC2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O3S/c20-15(11-7-5-6-9-13(11)19(21)22)18-16-17-12-8-3-1-2-4-10-14(12)23-16/h5-7,9H,1-4,8,10H2,(H,17,18,20)
InChIKeyTWGDTIKODMXYFS-UHFFFAOYSA-N
XLogP3.96
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 115931127
2-(2-nitrophenoxy)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 26157880
(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 891041
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3342143
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125
2-piperidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 55507349
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
3-amino-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 115930466
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide (CID 60571613) is N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide is O=C(Nc1nc2c(s1)CCCCCC2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide?
The InChIKey is TWGDTIKODMXYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-15(11-7-5-6-9-13(11)19(21)22)18-16-17-12-8-3-1-2-4-10-14(12)23-16/h5-7,9H,1-4,8,10H2,(H,17,18,20).
What are the key properties of N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide?
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide has a molecular weight of 331.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 60571613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).