N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

About N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 88561710) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name	N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID	88561710
Molecular Formula	C31H32N6O2S
Molecular Weight	552.70 g/mol
Exact Mass	552.23
IUPAC Name	N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILES	Nc1ccccc1NC(=O)N1CCCC1c1cccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1
InChI	InChI=1S/C31H32N6O2S/c32-24-12-4-5-13-25(24)34-31(39)37-16-7-14-27(37)22-10-6-11-23(18-22)29(38)35-30-33-26-15-17-36(20-28(26)40-30)19-21-8-2-1-3-9-21/h1-6,8-13,18,27H,7,14-17,19-20,32H2,(H,34,39)(H,33,35,38)
InChIKey	WVILVFKQWDEKDR-UHFFFAOYSA-N
XLogP	5.90
TPSA	103.59 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 88561710) is N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is Nc1ccccc1NC(=O)N1CCCC1c1cccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1.

What is the InChIKey of N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is WVILVFKQWDEKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S/c32-24-12-4-5-13-25(24)34-31(39)37-16-7-14-27(37)22-10-6-11-23(18-22)29(38)35-30-33-26-15-17-36(20-28(26)40-30)19-21-8-2-1-3-9-21/h1-6,8-13,18,27H,7,14-17,19-20,32H2,(H,34,39)(H,33,35,38).

What are the key properties of N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?

N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 88561710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).