N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine

C18H18N4O2S — CID 56575552

IUPACN-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCN(Cc4ccccc4)C3)sc2c1
InChIInChI=1S/C18H18N4O2S/c23-22(24)15-6-7-16-17(10-15)25-18(20-16)19-14-8-9-21(12-14)11-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2,(H,19,20)
InChIKeyOFMKKEWDYVRHMA-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.89
Rot. Bonds5

About N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine

N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56575552) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56575552
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCN(Cc4ccccc4)C3)sc2c1
InChIInChI=1S/C18H18N4O2S/c23-22(24)15-6-7-16-17(10-15)25-18(20-16)19-14-8-9-21(12-14)11-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2,(H,19,20)
InChIKeyOFMKKEWDYVRHMA-UHFFFAOYSA-N
XLogP3.89
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.89
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

2-[(1-benzylpiperidin-4-yl)amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 117084306
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine
CID 87379376
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904212
2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117083071
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine (CID 56575552) is N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(NC3CCN(Cc4ccccc4)C3)sc2c1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is OFMKKEWDYVRHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-22(24)15-6-7-16-17(10-15)25-18(20-16)19-14-8-9-21(12-14)11-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2,(H,19,20).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine?
N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 354.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56575552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).