1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol

C18H21N5O3S — CID 133497094

IUPAC1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O3S/c1-20(15-16(23(25)26)22-9-10-27-17(22)19-15)12-18(24)7-8-21(13-18)11-14-5-3-2-4-6-14/h2-6,9-10,24H,7-8,11-13H2,1H3
InChIKeyYHZSJYDMUKNXEB-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.38
Rot. Bonds6

About 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol

1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol (PubChem CID 133497094) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol
PubChem CID133497094
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O3S/c1-20(15-16(23(25)26)22-9-10-27-17(22)19-15)12-18(24)7-8-21(13-18)11-14-5-3-2-4-6-14/h2-6,9-10,24H,7-8,11-13H2,1H3
InChIKeyYHZSJYDMUKNXEB-UHFFFAOYSA-N
XLogP2.38
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
CID 133497066
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
1-benzyl-3-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497002
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
CID 138038007
1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol
CID 133435526
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
CID 133496965
5-[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]pentan-1-ol
CID 107203480
1-benzyl-3-[[(4,5-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497177
1-benzyl-3-[[(5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497130
6-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloropyridine-2-carbonitrile
CID 133497042
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 18095773
N-cyclohexyl-N,N'-dimethyl-N'-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
CID 133274109

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol (CID 133497094) is 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol is CN(CC1(O)CCN(Cc2ccccc2)C1)c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol?
The InChIKey is YHZSJYDMUKNXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-20(15-16(23(25)26)22-9-10-27-17(22)19-15)12-18(24)7-8-21(13-18)11-14-5-3-2-4-6-14/h2-6,9-10,24H,7-8,11-13H2,1H3.
What are the key properties of 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol?
1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol has a molecular weight of 387.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 133497094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).