(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide

C21H27ClFN3O3S — CID 167012292

IUPAC(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
SMILESCC1CNC(CNC(=O)[C@@H]2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)S1
InChIInChI=1S/C21H27ClFN3O3S/c1-11-8-24-20(30-11)9-25-21(28)15-7-18(13-4-12(15)5-13)26-19(27)10-29-14-2-3-16(22)17(23)6-14/h2-3,6,11-13,15,18,20,24H,4-5,7-10H2,1H3,(H,25,28)(H,26,27)/t11?,12?,13?,15-,18+,20?/m1/s1
InChIKeyHIVDXNMVTHBLNT-DIZADDKZSA-N
MW455.98 g/mol
LogP2.56
Rot. Bonds7

About (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide

(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 167012292) has the molecular formula C21H27ClFN3O3S and a molecular weight of 455.98 g/mol. Its IUPAC name is (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
PubChem CID167012292
Molecular FormulaC21H27ClFN3O3S
Molecular Weight455.98 g/mol
Exact Mass455.14
IUPAC Name(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
SMILESCC1CNC(CNC(=O)[C@@H]2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)S1
InChIInChI=1S/C21H27ClFN3O3S/c1-11-8-24-20(30-11)9-25-21(28)15-7-18(13-4-12(15)5-13)26-19(27)10-29-14-2-3-16(22)17(23)6-14/h2-3,6,11-13,15,18,20,24H,4-5,7-10H2,1H3,(H,25,28)(H,26,27)/t11?,12?,13?,15-,18+,20?/m1/s1
InChIKeyHIVDXNMVTHBLNT-DIZADDKZSA-N
XLogP2.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012522
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167013039
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626982
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide
CID 138626750

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?
The IUPAC name of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide (CID 167012292) is (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide is CC1CNC(CNC(=O)[C@@H]2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)S1.
What is the InChIKey of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?
The InChIKey is HIVDXNMVTHBLNT-DIZADDKZSA-N. The full InChI is InChI=1S/C21H27ClFN3O3S/c1-11-8-24-20(30-11)9-25-21(28)15-7-18(13-4-12(15)5-13)26-19(27)10-29-14-2-3-16(22)17(23)6-14/h2-3,6,11-13,15,18,20,24H,4-5,7-10H2,1H3,(H,25,28)(H,26,27)/t11?,12?,13?,15-,18+,20?/m1/s1.
What are the key properties of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 455.98 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 167012292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).