benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

C22H23N3O4S — CID 10550307

IUPACbenzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESNC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C22H23N3O4S/c23-19(26)17-14-30-18-12-22(20(27)25(17)18,11-15-7-3-1-4-8-15)24-21(28)29-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,23,26)(H,24,28)/t17-,18-,22-/m1/s1
InChIKeyPFAJKTARZUBCTH-JBYIUTFZSA-N
MW425.51 g/mol
LogP2.05
Rot. Bonds6

About benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 10550307) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID10550307
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namebenzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESNC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C22H23N3O4S/c23-19(26)17-14-30-18-12-22(20(27)25(17)18,11-15-7-3-1-4-8-15)24-21(28)29-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,23,26)(H,24,28)/t17-,18-,22-/m1/s1
InChIKeyPFAJKTARZUBCTH-JBYIUTFZSA-N
XLogP2.05
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate 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

benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541361
benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
benzyl N-[1-(6-amino-6-oxohexyl)-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
CID 56615869
benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
CID 70062322
methyl 6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 21015129
(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid
CID 155327439
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
(2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid
CID 57277704
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The IUPAC name of benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 10550307) is benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is NC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)OCc3ccccc3)C(=O)N12.
What is the InChIKey of benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is PFAJKTARZUBCTH-JBYIUTFZSA-N. The full InChI is InChI=1S/C22H23N3O4S/c23-19(26)17-14-30-18-12-22(20(27)25(17)18,11-15-7-3-1-4-8-15)24-21(28)29-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,23,26)(H,24,28)/t17-,18-,22-/m1/s1.
What are the key properties of benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate has a molecular weight of 425.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 10550307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).