3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C32H36N6O3S — CID 163654448

IUPAC3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILES[H]/N=C/C(=C\N)c1cccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CC(N3CCOCC3)CC4)c2)c1
InChIInChI=1S/C32H36N6O3S/c33-19-25(20-34)21-4-1-7-24(16-21)31(40)38-11-3-8-28(38)22-5-2-6-23(17-22)30(39)36-32-35-27-10-9-26(18-29(27)42-32)37-12-14-41-15-13-37/h1-2,4-7,16-17,19-20,26,28,33H,3,8-15,18,34H2,(H,35,36,39)/b25-20+,33-19+/t26?,28-/m1/s1
InChIKeyIOYKYHQRRHKUMD-CLZFXJAXSA-N
MW584.75 g/mol
LogP4.51
Rot. Bonds7

About 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 163654448) has the molecular formula C32H36N6O3S and a molecular weight of 584.75 g/mol. Its IUPAC name is 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID163654448
Molecular FormulaC32H36N6O3S
Molecular Weight584.75 g/mol
Exact Mass584.26
IUPAC Name3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILES[H]/N=C/C(=C\N)c1cccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CC(N3CCOCC3)CC4)c2)c1
InChIInChI=1S/C32H36N6O3S/c33-19-25(20-34)21-4-1-7-24(16-21)31(40)38-11-3-8-28(38)22-5-2-6-23(17-22)30(39)36-32-35-27-10-9-26(18-29(27)42-32)37-12-14-41-15-13-37/h1-2,4-7,16-17,19-20,26,28,33H,3,8-15,18,34H2,(H,35,36,39)/b25-20+,33-19+/t26?,28-/m1/s1
InChIKeyIOYKYHQRRHKUMD-CLZFXJAXSA-N
XLogP4.51
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
CID 123452871
4-methyl-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 84973077
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide
CID 56597900
7-amino-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 88558466
2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid
CID 88585065
N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 88561509
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide
CID 56598577
N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123451481
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[4-(thiadiazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598445
3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 88561511
3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 123844805
N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide
CID 88561634

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 163654448) is 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is [H]/N=C/C(=C\N)c1cccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CC(N3CCOCC3)CC4)c2)c1.
What is the InChIKey of 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is IOYKYHQRRHKUMD-CLZFXJAXSA-N. The full InChI is InChI=1S/C32H36N6O3S/c33-19-25(20-34)21-4-1-7-24(16-21)31(40)38-11-3-8-28(38)22-5-2-6-23(17-22)30(39)36-32-35-27-10-9-26(18-29(27)42-32)37-12-14-41-15-13-37/h1-2,4-7,16-17,19-20,26,28,33H,3,8-15,18,34H2,(H,35,36,39)/b25-20+,33-19+/t26?,28-/m1/s1.
What are the key properties of 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 584.75 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 163654448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).