[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone

C20H25N5O3S — CID 133276127

IUPAC[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(N2CCCN(Cc3cscn3)CC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C20H25N5O3S/c26-20(24-7-1-2-8-24)18-12-17(4-5-19(18)25(27)28)23-9-3-6-22(10-11-23)13-16-14-29-15-21-16/h4-5,12,14-15H,1-3,6-11,13H2
InChIKeyYRUPCMAHZPMVRD-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.00
Rot. Bonds5

About [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone

[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133276127) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID133276127
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(N2CCCN(Cc3cscn3)CC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C20H25N5O3S/c26-20(24-7-1-2-8-24)18-12-17(4-5-19(18)25(27)28)23-9-3-6-22(10-11-23)13-16-14-29-15-21-16/h4-5,12,14-15H,1-3,6-11,13H2
InChIKeyYRUPCMAHZPMVRD-UHFFFAOYSA-N
XLogP3.00
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55882469
[5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334775
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
CID 133276252
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 51125348
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133276246
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
CID 146143211

Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 133276127) is [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(N2CCCN(Cc3cscn3)CC2)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YRUPCMAHZPMVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c26-20(24-7-1-2-8-24)18-12-17(4-5-19(18)25(27)28)23-9-3-6-22(10-11-23)13-16-14-29-15-21-16/h4-5,12,14-15H,1-3,6-11,13H2.
What are the key properties of [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 415.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133276127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).