(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

C52H60BIN10O6S2 — CID 159814125

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3c(C)noc3C)cc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1noc(C)c1B(O)O
InChIInChI=1S/C26H29N5O2S.C21H23IN4OS.C5H8BNO3/c1-17-13-23(31(14-17)15-22-16-34-26(28-22)30-11-5-4-6-12-30)25(32)27-21-9-7-20(8-10-21)24-18(2)29-33-19(24)3;1-15-11-19(20(27)23-17-7-5-16(22)6-8-17)26(12-15)13-18-14-28-21(24-18)25-9-3-2-4-10-25;1-3-5(6(8)9)4(2)10-7-3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,32);5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,23,27);8-9H,1-2H3
InChIKeyNLJXABWQPPMYTD-UHFFFAOYSA-N
MW1122.97 g/mol
LogP9.94
Rot. Bonds12

About (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 159814125) has the molecular formula C52H60BIN10O6S2 and a molecular weight of 1122.97 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID159814125
Molecular FormulaC52H60BIN10O6S2
Molecular Weight1122.97 g/mol
Exact Mass1122.33
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3c(C)noc3C)cc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1noc(C)c1B(O)O
InChIInChI=1S/C26H29N5O2S.C21H23IN4OS.C5H8BNO3/c1-17-13-23(31(14-17)15-22-16-34-26(28-22)30-11-5-4-6-12-30)25(32)27-21-9-7-20(8-10-21)24-18(2)29-33-19(24)3;1-15-11-19(20(27)23-17-7-5-16(22)6-8-17)26(12-15)13-18-14-28-21(24-18)25-9-3-2-4-10-25;1-3-5(6(8)9)4(2)10-7-3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,32);5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,23,27);8-9H,1-2H3
InChIKeyNLJXABWQPPMYTD-UHFFFAOYSA-N
XLogP9.94
TPSA192.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.97
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 159814125) is (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3c(C)noc3C)cc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1noc(C)c1B(O)O.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is NLJXABWQPPMYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S.C21H23IN4OS.C5H8BNO3/c1-17-13-23(31(14-17)15-22-16-34-26(28-22)30-11-5-4-6-12-30)25(32)27-21-9-7-20(8-10-21)24-18(2)29-33-19(24)3;1-15-11-19(20(27)23-17-7-5-16(22)6-8-17)26(12-15)13-18-14-28-21(24-18)25-9-3-2-4-10-25;1-3-5(6(8)9)4(2)10-7-3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,32);5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,23,27);8-9H,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 1122.97 g/mol, XLogP of 9.94, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 159814125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).