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

C21H27ClFN3O4S — CID 138626927

IUPACN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
SMILESCOC1NC(C)C(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)S1
InChIInChI=1S/C21H27ClFN3O4S/c1-10-19(31-21(24-10)29-2)20(28)26-17-8-16(11-5-12(17)6-11)25-18(27)9-30-13-3-4-14(22)15(23)7-13/h3-4,7,10-12,16-17,19,21,24H,5-6,8-9H2,1-2H3,(H,25,27)(H,26,28)/t10?,11?,12?,16?,17-,19?,21?/m1/s1
InChIKeyDKDXFIKSWAAFRC-RHEFKKAVSA-N
MW471.98 g/mol
LogP2.28
Rot. Bonds7

About 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

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 (PubChem CID 138626927) has the molecular formula C21H27ClFN3O4S and a molecular weight of 471.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
PubChem CID138626927
Molecular FormulaC21H27ClFN3O4S
Molecular Weight471.98 g/mol
Exact Mass471.14
IUPAC NameN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
SMILESCOC1NC(C)C(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)S1
InChIInChI=1S/C21H27ClFN3O4S/c1-10-19(31-21(24-10)29-2)20(28)26-17-8-16(11-5-12(17)6-11)25-18(27)9-30-13-3-4-14(22)15(23)7-13/h3-4,7,10-12,16-17,19,21,24H,5-6,8-9H2,1-2H3,(H,25,27)(H,26,28)/t10?,11?,12?,16?,17-,19?,21?/m1/s1
InChIKeyDKDXFIKSWAAFRC-RHEFKKAVSA-N
XLogP2.28
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
(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
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
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
(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
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817
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
2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide
CID 138626922
2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626564

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1NC(C)C(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)S1.
What is the InChIKey of 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?
The InChIKey is DKDXFIKSWAAFRC-RHEFKKAVSA-N. The full InChI is InChI=1S/C21H27ClFN3O4S/c1-10-19(31-21(24-10)29-2)20(28)26-17-8-16(11-5-12(17)6-11)25-18(27)9-30-13-3-4-14(22)15(23)7-13/h3-4,7,10-12,16-17,19,21,24H,5-6,8-9H2,1-2H3,(H,25,27)(H,26,28)/t10?,11?,12?,16?,17-,19?,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.98 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138626927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).