N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide

C20H24N4O3S — CID 7689779

IUPACN-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESC[C@H]1CCc2nc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1
InChIInChI=1S/C20H24N4O3S/c1-13-5-7-15-18(11-13)28-20(21-15)22-19(25)14-6-8-16(17(12-14)24(26)27)23-9-3-2-4-10-23/h6,8,12-13H,2-5,7,9-11H2,1H3,(H,21,22,25)/t13-/m0/s1
InChIKeyMBOGHOULGURNDA-ZDUSSCGKSA-N
MW400.50 g/mol
LogP4.42
Rot. Bonds4

About N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide

N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 7689779) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID7689779
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESC[C@H]1CCc2nc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1
InChIInChI=1S/C20H24N4O3S/c1-13-5-7-15-18(11-13)28-20(21-15)22-19(25)14-6-8-16(17(12-14)24(26)27)23-9-3-2-4-10-23/h6,8,12-13H,2-5,7,9-11H2,1H3,(H,21,22,25)/t13-/m0/s1
InChIKeyMBOGHOULGURNDA-ZDUSSCGKSA-N
XLogP4.42
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.42
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

4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4861043
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4690337
5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 2325211
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26020347
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide (CID 7689779) is N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide is C[C@H]1CCc2nc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1.
What is the InChIKey of N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is MBOGHOULGURNDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-5-7-15-18(11-13)28-20(21-15)22-19(25)14-6-8-16(17(12-14)24(26)27)23-9-3-2-4-10-23/h6,8,12-13H,2-5,7,9-11H2,1H3,(H,21,22,25)/t13-/m0/s1.
What are the key properties of N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 400.50 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 7689779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).