1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide

C22H26FN3O3S — CID 97006890

IUPAC1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccc([C@@H](CNC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)N2CCOCC2)s1
InChIInChI=1S/C22H26FN3O3S/c1-15-2-7-19(30-15)18(26-10-12-29-13-11-26)14-24-20(27)22(8-9-22)21(28)25-17-5-3-16(23)4-6-17/h2-7,18H,8-14H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyTYQZCLVRLYHCOD-GOSISDBHSA-N
MW431.53 g/mol
LogP3.10
Rot. Bonds7

About 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 97006890) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide
PubChem CID97006890
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccc([C@@H](CNC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)N2CCOCC2)s1
InChIInChI=1S/C22H26FN3O3S/c1-15-2-7-19(30-15)18(26-10-12-29-13-11-26)14-24-20(27)22(8-9-22)21(28)25-17-5-3-16(23)4-6-17/h2-7,18H,8-14H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyTYQZCLVRLYHCOD-GOSISDBHSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111721914
1-(4-fluorophenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 30037330
2-(2-methylpropyl)-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111721957
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966221
N-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-pyridin-2-ylpropanamide
CID 75424213
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111997247
(2S)-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 97071497
1-amino-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)cyclopropane-1-carboxamide
CID 65464082
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]oxamide
CID 30835087
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-pentylguanidine
CID 111966041
1-(2-methoxyethyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111965889
1-N'-(4-acetamidophenyl)-1-N-(2-methylpropyl)cyclopropane-1,1-dicarboxamide
CID 108971312

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide (CID 97006890) is 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide is Cc1ccc([C@@H](CNC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)N2CCOCC2)s1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is TYQZCLVRLYHCOD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-15-2-7-19(30-15)18(26-10-12-29-13-11-26)14-24-20(27)22(8-9-22)21(28)25-17-5-3-16(23)4-6-17/h2-7,18H,8-14H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1.
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 431.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 97006890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).