N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine

C17H16ClN5O3S — CID 87379376

IUPACN-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3cc(CN4CCOCC4)cc(Cl)n3)sc2c1
InChIInChI=1S/C17H16ClN5O3S/c18-15-7-11(10-22-3-5-26-6-4-22)8-16(20-15)21-17-19-13-2-1-12(23(24)25)9-14(13)27-17/h1-2,7-9H,3-6,10H2,(H,19,20,21)
InChIKeyZMOHESPDTBSKTL-UHFFFAOYSA-N
MW405.87 g/mol
LogP3.83
Rot. Bonds5

About N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine

N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 87379376) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine
PubChem CID87379376
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC NameN-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3cc(CN4CCOCC4)cc(Cl)n3)sc2c1
InChIInChI=1S/C17H16ClN5O3S/c18-15-7-11(10-22-3-5-26-6-4-22)8-16(20-15)21-17-19-13-2-1-12(23(24)25)9-14(13)27-17/h1-2,7-9H,3-6,10H2,(H,19,20,21)
InChIKeyZMOHESPDTBSKTL-UHFFFAOYSA-N
XLogP3.83
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
CID 108776638
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56574077
N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575552
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine
CID 108776640
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 108740869
2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate
CID 108740850
4-[2-(5-nitroindazol-2-yl)ethyl]morpholine
CID 23936574
6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 56574095
2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine (CID 87379376) is N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(Nc3cc(CN4CCOCC4)cc(Cl)n3)sc2c1.
What is the InChIKey of N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is ZMOHESPDTBSKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c18-15-7-11(10-22-3-5-26-6-4-22)8-16(20-15)21-17-19-13-2-1-12(23(24)25)9-14(13)27-17/h1-2,7-9H,3-6,10H2,(H,19,20,21).
What are the key properties of N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine?
N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 405.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87379376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).