benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C28H30N4O4S — CID 76582841

IUPACbenzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(-c2cnc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)s2)cc1)C1CCCC1
InChIInChI=1S/C28H30N4O4S/c33-25(21-9-4-5-10-21)30-22-14-12-20(13-15-22)24-17-29-27(37-24)31-26(34)23-11-6-16-32(23)28(35)36-18-19-7-2-1-3-8-19/h1-3,7-8,12-15,17,21,23H,4-6,9-11,16,18H2,(H,30,33)(H,29,31,34)
InChIKeySAOBQDZFKLTXHG-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.68
Rot. Bonds7

About benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 76582841) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID76582841
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Namebenzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(-c2cnc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)s2)cc1)C1CCCC1
InChIInChI=1S/C28H30N4O4S/c33-25(21-9-4-5-10-21)30-22-14-12-20(13-15-22)24-17-29-27(37-24)31-26(34)23-11-6-16-32(23)28(35)36-18-19-7-2-1-3-8-19/h1-3,7-8,12-15,17,21,23H,4-6,9-11,16,18H2,(H,30,33)(H,29,31,34)
InChIKeySAOBQDZFKLTXHG-UHFFFAOYSA-N
XLogP5.68
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
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CID 58533051
benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69023514
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 76582841) is benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(-c2cnc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)s2)cc1)C1CCCC1.
What is the InChIKey of benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SAOBQDZFKLTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c33-25(21-9-4-5-10-21)30-22-14-12-20(13-15-22)24-17-29-27(37-24)31-26(34)23-11-6-16-32(23)28(35)36-18-19-7-2-1-3-8-19/h1-3,7-8,12-15,17,21,23H,4-6,9-11,16,18H2,(H,30,33)(H,29,31,34).
What are the key properties of benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76582841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).