[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C21H26N4O5S — CID 56551198

IUPAC[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])cc1OCc1cscn1
InChIInChI=1S/C21H26N4O5S/c1-29-19-10-17(18(25(27)28)11-20(19)30-12-15-13-31-14-22-15)21(26)24-8-4-16(5-9-24)23-6-2-3-7-23/h10-11,13-14,16H,2-9,12H2,1H3
InChIKeyCUTXDOWGOBEMRC-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.34
Rot. Bonds7

About [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 56551198) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID56551198
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])cc1OCc1cscn1
InChIInChI=1S/C21H26N4O5S/c1-29-19-10-17(18(25(27)28)11-20(19)30-12-15-13-31-14-22-15)21(26)24-8-4-16(5-9-24)23-6-2-3-7-23/h10-11,13-14,16H,2-9,12H2,1H3
InChIKeyCUTXDOWGOBEMRC-UHFFFAOYSA-N
XLogP3.34
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
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

[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 51125348
1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119417426
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119616375
5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119432907
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 56551198) is [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is COc1cc(C(=O)N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])cc1OCc1cscn1.
What is the InChIKey of [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is CUTXDOWGOBEMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-29-19-10-17(18(25(27)28)11-20(19)30-12-15-13-31-14-22-15)21(26)24-8-4-16(5-9-24)23-6-2-3-7-23/h10-11,13-14,16H,2-9,12H2,1H3.
What are the key properties of [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 446.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 56551198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).