2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one

C22H26N6O5S — CID 135975866

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C22H26N6O5S/c1-2-3-7-18(24-21-17-6-4-5-8-19(17)34(32,33)25-21)22(29)27-13-11-26(12-14-27)20-10-9-16(15-23-20)28(30)31/h4-6,8-10,15,18H,2-3,7,11-14H2,1H3,(H,24,25)
InChIKeyVXVKCLDAKWDDRQ-UHFFFAOYSA-N
MW486.55 g/mol
LogP1.94
Rot. Bonds7

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one (PubChem CID 135975866) has the molecular formula C22H26N6O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one
PubChem CID135975866
Molecular FormulaC22H26N6O5S
Molecular Weight486.55 g/mol
Exact Mass486.17
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C22H26N6O5S/c1-2-3-7-18(24-21-17-6-4-5-8-19(17)34(32,33)25-21)22(29)27-13-11-26(12-14-27)20-10-9-16(15-23-20)28(30)31/h4-6,8-10,15,18H,2-3,7,11-14H2,1H3,(H,24,25)
InChIKeyVXVKCLDAKWDDRQ-UHFFFAOYSA-N
XLogP1.94
TPSA138.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one (CID 135975866) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one?
The InChIKey is VXVKCLDAKWDDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S/c1-2-3-7-18(24-21-17-6-4-5-8-19(17)34(32,33)25-21)22(29)27-13-11-26(12-14-27)20-10-9-16(15-23-20)28(30)31/h4-6,8-10,15,18H,2-3,7,11-14H2,1H3,(H,24,25).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one has a molecular weight of 486.55 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 135975866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).