N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide

C26H27FN2O2S — CID 11959839

IUPACN-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(CC2CC2)CC2(COc3ccc(F)cc3)CC2)c(-c2ccccc2)s1
InChIInChI=1S/C26H27FN2O2S/c1-18-28-23(24(32-18)20-5-3-2-4-6-20)25(30)29(15-19-7-8-19)16-26(13-14-26)17-31-22-11-9-21(27)10-12-22/h2-6,9-12,19H,7-8,13-17H2,1H3
InChIKeyDMMGZTDVNNDRIB-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.97
Rot. Bonds9

About N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide

N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 11959839) has the molecular formula C26H27FN2O2S and a molecular weight of 450.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID11959839
Molecular FormulaC26H27FN2O2S
Molecular Weight450.58 g/mol
Exact Mass450.18
IUPAC NameN-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(CC2CC2)CC2(COc3ccc(F)cc3)CC2)c(-c2ccccc2)s1
InChIInChI=1S/C26H27FN2O2S/c1-18-28-23(24(32-18)20-5-3-2-4-6-20)25(30)29(15-19-7-8-19)16-26(13-14-26)17-31-22-11-9-21(27)10-12-22/h2-6,9-12,19H,7-8,13-17H2,1H3
InChIKeyDMMGZTDVNNDRIB-UHFFFAOYSA-N
XLogP5.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (CID 11959839) is N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(CC2CC2)CC2(COc3ccc(F)cc3)CC2)c(-c2ccccc2)s1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is DMMGZTDVNNDRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2S/c1-18-28-23(24(32-18)20-5-3-2-4-6-20)25(30)29(15-19-7-8-19)16-26(13-14-26)17-31-22-11-9-21(27)10-12-22/h2-6,9-12,19H,7-8,13-17H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11959839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).