[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium

C23H29FN5O3S+ — CID 145480384

IUPAC[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1CCN([N+](=O)Cc2ccc(F)cc2)CC1=O
InChIInChI=1S/C23H28FN5O3S/c24-19-8-6-18(7-9-19)15-29(32)27-11-12-28(21(30)16-27)20(14-17-4-2-1-3-5-17)22(31)26-23-25-10-13-33-23/h6-10,13,17,20H,1-5,11-12,14-16H2/p+1
InChIKeySRNNVJWPHWWXIZ-UHFFFAOYSA-O
MW474.58 g/mol
LogP3.60
Rot. Bonds8

About [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium

[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium (PubChem CID 145480384) has the molecular formula C23H29FN5O3S+ and a molecular weight of 474.58 g/mol. Its IUPAC name is [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium.

Molecular Properties

Compound Name[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
PubChem CID145480384
Molecular FormulaC23H29FN5O3S+
Molecular Weight474.58 g/mol
Exact Mass474.20
IUPAC Name[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1CCN([N+](=O)Cc2ccc(F)cc2)CC1=O
InChIInChI=1S/C23H28FN5O3S/c24-19-8-6-18(7-9-19)15-29(32)27-11-12-28(21(30)16-27)20(14-17-4-2-1-3-5-17)22(31)26-23-25-10-13-33-23/h6-10,13,17,20H,1-5,11-12,14-16H2/p+1
InChIKeySRNNVJWPHWWXIZ-UHFFFAOYSA-O
XLogP3.60
TPSA85.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25071822
N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
CID 87418371
(2S)-3-cyclohexyl-2-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25070876
4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide
CID 76585085
N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
CID 87420150
(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070549
3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418150
(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 71579837
3-cycloheptyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 10271316
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 76585051
2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 76585028
(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71295772

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium?
The IUPAC name of [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium (CID 145480384) is [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium.
What is the SMILES notation for [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium?
The canonical SMILES for [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium is O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN([N+](=O)Cc2ccc(F)cc2)CC1=O.
What is the InChIKey of [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium?
The InChIKey is SRNNVJWPHWWXIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28FN5O3S/c24-19-8-6-18(7-9-19)15-29(32)27-11-12-28(21(30)16-27)20(14-17-4-2-1-3-5-17)22(31)26-23-25-10-13-33-23/h6-10,13,17,20H,1-5,11-12,14-16H2/p+1.
What are the key properties of [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium?
[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium has a molecular weight of 474.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium is sourced from PubChem (CID 145480384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).