2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide

C33H37FN4O3S — CID 50923284

IUPAC2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(CN2CCC3(CCN(c4ncc(C(=O)NCc5ccco5)s4)CC3)Oc3c(F)cccc32)cc1
InChIInChI=1S/C33H37FN4O3S/c1-32(2,3)24-11-9-23(10-12-24)22-38-18-15-33(41-29-26(34)7-4-8-27(29)38)13-16-37(17-14-33)31-36-21-28(42-31)30(39)35-20-25-6-5-19-40-25/h4-12,19,21H,13-18,20,22H2,1-3H3,(H,35,39)
InChIKeyOAKVBCKLVOTWOF-UHFFFAOYSA-N
MW588.75 g/mol
LogP6.93
Rot. Bonds6

About 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide

2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 50923284) has the molecular formula C33H37FN4O3S and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID50923284
Molecular FormulaC33H37FN4O3S
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(CN2CCC3(CCN(c4ncc(C(=O)NCc5ccco5)s4)CC3)Oc3c(F)cccc32)cc1
InChIInChI=1S/C33H37FN4O3S/c1-32(2,3)24-11-9-23(10-12-24)22-38-18-15-33(41-29-26(34)7-4-8-27(29)38)13-16-37(17-14-33)31-36-21-28(42-31)30(39)35-20-25-6-5-19-40-25/h4-12,19,21H,13-18,20,22H2,1-3H3,(H,35,39)
InChIKeyOAKVBCKLVOTWOF-UHFFFAOYSA-N
XLogP6.93
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

2-[3-[(2-cyanophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 71728728
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CID 46277487
5-(4-tert-butylanilino)-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
CID 109279384
4-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 46277155
(5R)-7-[(4-chloro-3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491611
N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
CID 97446604
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109187509
N-(furan-2-ylmethyl)-5-methyl-1,3-thiazole-2-carboxamide
CID 70669405
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(furan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109254907
6-(4-tert-butylanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109346381
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2697596
2-fluoro-N-(furan-2-ylmethyl)-6-hydroxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide (CID 50923284) is 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide is CC(C)(C)c1ccc(CN2CCC3(CCN(c4ncc(C(=O)NCc5ccco5)s4)CC3)Oc3c(F)cccc32)cc1.
What is the InChIKey of 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is OAKVBCKLVOTWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O3S/c1-32(2,3)24-11-9-23(10-12-24)22-38-18-15-33(41-29-26(34)7-4-8-27(29)38)13-16-37(17-14-33)31-36-21-28(42-31)30(39)35-20-25-6-5-19-40-25/h4-12,19,21H,13-18,20,22H2,1-3H3,(H,35,39).
What are the key properties of 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide?
2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 50923284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).