benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H29N5O4S — CID 24737744

IUPACbenzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC1CCNC1)c1ccc(-c2csc(NC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C27H29N5O4S/c33-24(29-21-12-13-28-15-21)20-10-8-19(9-11-20)22-17-37-26(30-22)31-25(34)23-7-4-14-32(23)27(35)36-16-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,21,23,28H,4,7,12-16H2,(H,29,33)(H,30,31,34)/t21?,23-/m1/s1
InChIKeyNMAKBKQCAKWOMF-JFGZAKSSSA-N
MW519.63 g/mol
LogP3.64
Rot. Bonds7

About benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 24737744) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID24737744
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Namebenzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC1CCNC1)c1ccc(-c2csc(NC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C27H29N5O4S/c33-24(29-21-12-13-28-15-21)20-10-8-19(9-11-20)22-17-37-26(30-22)31-25(34)23-7-4-14-32(23)27(35)36-16-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,21,23,28H,4,7,12-16H2,(H,29,33)(H,30,31,34)/t21?,23-/m1/s1
InChIKeyNMAKBKQCAKWOMF-JFGZAKSSSA-N
XLogP3.64
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
(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 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
(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
benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582846
2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316558
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 74316690
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
CID 86621876

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 24737744) is benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(NC1CCNC1)c1ccc(-c2csc(NC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NMAKBKQCAKWOMF-JFGZAKSSSA-N. The full InChI is InChI=1S/C27H29N5O4S/c33-24(29-21-12-13-28-15-21)20-10-8-19(9-11-20)22-17-37-26(30-22)31-25(34)23-7-4-14-32(23)27(35)36-16-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,21,23,28H,4,7,12-16H2,(H,29,33)(H,30,31,34)/t21?,23-/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24737744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).