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

C26H26N4O4S — CID 76582846

IUPACbenzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC1CC1)c1ccc(-c2cnc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)s2)cc1
InChIInChI=1S/C26H26N4O4S/c31-23(28-20-12-13-20)19-10-8-18(9-11-19)22-15-27-25(35-22)29-24(32)21-7-4-14-30(21)26(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8-11,15,20-21H,4,7,12-14,16H2,(H,28,31)(H,27,29,32)
InChIKeyFAJAWIKGIRJBHF-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.44
Rot. Bonds7

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

benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 76582846) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID76582846
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Namebenzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC1CC1)c1ccc(-c2cnc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)s2)cc1
InChIInChI=1S/C26H26N4O4S/c31-23(28-20-12-13-20)19-10-8-18(9-11-19)22-15-27-25(35-22)29-24(32)21-7-4-14-30(21)26(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8-11,15,20-21H,4,7,12-14,16H2,(H,28,31)(H,27,29,32)
InChIKeyFAJAWIKGIRJBHF-UHFFFAOYSA-N
XLogP4.44
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582841
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 74316690
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
CID 89352683
CID 89352683
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24737744
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
(4-fluorophenyl)methyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316688
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24738047
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 76582846) is benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(NC1CC1)c1ccc(-c2cnc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)s2)cc1.
What is the InChIKey of benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FAJAWIKGIRJBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c31-23(28-20-12-13-20)19-10-8-18(9-11-19)22-15-27-25(35-22)29-24(32)21-7-4-14-30(21)26(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8-11,15,20-21H,4,7,12-14,16H2,(H,28,31)(H,27,29,32).
What are the key properties of benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.44, 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-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76582846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).