[4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate

C27H33N7O4S — CID 87877972

IUPAC[4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
SMILESCC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)CC1
InChIInChI=1S/C27H33N7O4S/c1-19(39-26-29-31-32-30-26)21-10-12-34(13-11-21)27(36)38-24-8-6-23(7-9-24)28-25(35)22-4-2-20(3-5-22)18-33-14-16-37-17-15-33/h2-9,19,21H,10-18H2,1H3,(H,28,35)(H,29,30,31,32)
InChIKeyPTRWQAKYJCXKFV-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.68
Rot. Bonds8

About [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate

[4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate (PubChem CID 87877972) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
PubChem CID87877972
Molecular FormulaC27H33N7O4S
Molecular Weight551.67 g/mol
Exact Mass551.23
IUPAC Name[4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
SMILESCC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)CC1
InChIInChI=1S/C27H33N7O4S/c1-19(39-26-29-31-32-30-26)21-10-12-34(13-11-21)27(36)38-24-8-6-23(7-9-24)28-25(35)22-4-2-20(3-5-22)18-33-14-16-37-17-15-33/h2-9,19,21H,10-18H2,1H3,(H,28,35)(H,29,30,31,32)
InChIKeyPTRWQAKYJCXKFV-UHFFFAOYSA-N
XLogP3.68
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-butan-2-yloxy-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 2940925
N-(4-acetylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 5132306
N-(3,4-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 1099911
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
4-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2211000
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 108731001
4-(difluoromethylsulfonyl)-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 78829467
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
2-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60656764
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate (CID 87877972) is [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate is CC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)CC1.
What is the InChIKey of [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The InChIKey is PTRWQAKYJCXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-19(39-26-29-31-32-30-26)21-10-12-34(13-11-21)27(36)38-24-8-6-23(7-9-24)28-25(35)22-4-2-20(3-5-22)18-33-14-16-37-17-15-33/h2-9,19,21H,10-18H2,1H3,(H,28,35)(H,29,30,31,32).
What are the key properties of [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
[4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(morpholin-4-ylmethyl)benzoyl]amino]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87877972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).