O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate

C25H32N4O3S — CID 58417034

IUPACO-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate
SMILESNc1ccccc1NC(=O)c1ccc(N2CC[C@H](OC(=S)CCCN3CCOCC3)C2)cc1
InChIInChI=1S/C25H32N4O3S/c26-22-4-1-2-5-23(22)27-25(30)19-7-9-20(10-8-19)29-13-11-21(18-29)32-24(33)6-3-12-28-14-16-31-17-15-28/h1-2,4-5,7-10,21H,3,6,11-18,26H2,(H,27,30)/t21-/m0/s1
InChIKeyBBFCLWHNPOGESD-NRFANRHFSA-N
MW468.62 g/mol
LogP3.56
Rot. Bonds8

About O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate

O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate (PubChem CID 58417034) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate.

Molecular Properties

Compound NameO-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate
PubChem CID58417034
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameO-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate
SMILESNc1ccccc1NC(=O)c1ccc(N2CC[C@H](OC(=S)CCCN3CCOCC3)C2)cc1
InChIInChI=1S/C25H32N4O3S/c26-22-4-1-2-5-23(22)27-25(30)19-7-9-20(10-8-19)29-13-11-21(18-29)32-24(33)6-3-12-28-14-16-31-17-15-28/h1-2,4-5,7-10,21H,3,6,11-18,26H2,(H,27,30)/t21-/m0/s1
InChIKeyBBFCLWHNPOGESD-NRFANRHFSA-N
XLogP3.56
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate
CID 69032775
[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
CID 67428089
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
CID 25071026
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid
CID 118643888
4-chloro-N-[2-(4-morpholin-4-ylbutanoyl)phenyl]benzamide
CID 146717960
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
CID 69299626
2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]ethylcarbamic acid
CID 67396623
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
N-(2-aminophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 55151809
N-(2-aminophenyl)-4-(1-propylpiperidin-4-yl)benzamide
CID 163507029
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630

Frequently Asked Questions

What is the IUPAC name of O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate?
The IUPAC name of O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate (CID 58417034) is O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate.
What is the SMILES notation for O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate?
The canonical SMILES for O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate is Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](OC(=S)CCCN3CCOCC3)C2)cc1.
What is the InChIKey of O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate?
The InChIKey is BBFCLWHNPOGESD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N4O3S/c26-22-4-1-2-5-23(22)27-25(30)19-7-9-20(10-8-19)29-13-11-21(18-29)32-24(33)6-3-12-28-14-16-31-17-15-28/h1-2,4-5,7-10,21H,3,6,11-18,26H2,(H,27,30)/t21-/m0/s1.
What are the key properties of O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate?
O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate has a molecular weight of 468.62 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate is sourced from PubChem (CID 58417034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).