(NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine

C18H20N4OS — CID 59103752

IUPAC(NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine
SMILESCN1CCN(C2=Cn3c(/C=N\O)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C18H20N4OS/c1-20-8-10-21(11-9-20)16-13-22-14(12-19-23)6-7-18(22)24-17-5-3-2-4-15(16)17/h2-7,12-13,23H,8-11H2,1H3/b19-12-
InChIKeyYSJPTZGAKSBPSX-UNOMPAQXSA-N
MW340.45 g/mol
LogP2.96
Rot. Bonds2

About (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine

(NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine (PubChem CID 59103752) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine
PubChem CID59103752
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine
SMILESCN1CCN(C2=Cn3c(/C=N\O)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C18H20N4OS/c1-20-8-10-21(11-9-20)16-13-22-14(12-19-23)6-7-18(22)24-17-5-3-2-4-15(16)17/h2-7,12-13,23H,8-11H2,1H3/b19-12-
InChIKeyYSJPTZGAKSBPSX-UNOMPAQXSA-N
XLogP2.96
TPSA44.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine (CID 59103752) is (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine is CN1CCN(C2=Cn3c(/C=N\O)ccc3Sc3ccccc32)CC1.
What is the InChIKey of (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine?
The InChIKey is YSJPTZGAKSBPSX-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-20-8-10-21(11-9-20)16-13-22-14(12-19-23)6-7-18(22)24-17-5-3-2-4-15(16)17/h2-7,12-13,23H,8-11H2,1H3/b19-12-.
What are the key properties of (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine?
(NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine has a molecular weight of 340.45 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepin-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 59103752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).