tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one

C51H68N8O4S2 — CID 157186458

IUPACtert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCNCC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H38N4O3S.C23H30N4OS/c1-5-6-9-20(16-21-18-29-23-11-8-7-10-22(21)23)17-24(33)25-19-30-26(36-25)31-12-14-32(15-13-31)27(34)35-28(2,3)4;1-2-3-6-17(13-18-15-25-20-8-5-4-7-19(18)20)14-21(28)22-16-26-23(29-22)27-11-9-24-10-12-27/h7-8,10-11,18-20,29H,5-6,9,12-17H2,1-4H3;4-5,7-8,15-17,24-25H,2-3,6,9-14H2,1H3
InChIKeyAPEGBFADCWYFTR-UHFFFAOYSA-N
MW921.29 g/mol
LogP10.96
Rot. Bonds18

About tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one

tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one (PubChem CID 157186458) has the molecular formula C51H68N8O4S2 and a molecular weight of 921.29 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one
PubChem CID157186458
Molecular FormulaC51H68N8O4S2
Molecular Weight921.29 g/mol
Exact Mass920.48
IUPAC Nametert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCNCC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H38N4O3S.C23H30N4OS/c1-5-6-9-20(16-21-18-29-23-11-8-7-10-22(21)23)17-24(33)25-19-30-26(36-25)31-12-14-32(15-13-31)27(34)35-28(2,3)4;1-2-3-6-17(13-18-15-25-20-8-5-4-7-19(18)20)14-21(28)22-16-26-23(29-22)27-11-9-24-10-12-27/h7-8,10-11,18-20,29H,5-6,9,12-17H2,1-4H3;4-5,7-8,15-17,24-25H,2-3,6,9-14H2,1H3
InChIKeyAPEGBFADCWYFTR-UHFFFAOYSA-N
XLogP10.96
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.29
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one with MolForge

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Related Compounds

US10975066, Example 5
CID 126509577
N-[1-(1H-indol-3-ylmethyl)pentyl]-2-(4-phenylpiperazin-1-yl)thiazole-5-carboxamide
CID 135279674
US10913735, Example 5
CID 135279723
US10913735, Example 4
CID 135279724
N-(2-(1H-Indol-3-yl)ethyl)-2-(4-methylpiperazin-1-yl)thiazole-5-carboxamide
CID 118286091
US11078196, Comp. B
CID 118286095
US10975066, Example 13
CID 126508957
US10975066, Example 24
CID 126509020
US10975066, Example 2
CID 126509257
US10975066, Example 19
CID 126509483
US10975066, Example 1
CID 126509487
US10975066, Example 66
CID 126509596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one?
The IUPAC name of tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one (CID 157186458) is tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one.
What is the SMILES notation for tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one?
The canonical SMILES for tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCNCC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one?
The InChIKey is APEGBFADCWYFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S.C23H30N4OS/c1-5-6-9-20(16-21-18-29-23-11-8-7-10-22(21)23)17-24(33)25-19-30-26(36-25)31-12-14-32(15-13-31)27(34)35-28(2,3)4;1-2-3-6-17(13-18-15-25-20-8-5-4-7-19(18)20)14-21(28)22-16-26-23(29-22)27-11-9-24-10-12-27/h7-8,10-11,18-20,29H,5-6,9,12-17H2,1-4H3;4-5,7-8,15-17,24-25H,2-3,6,9-14H2,1H3.
What are the key properties of tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one?
tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one has a molecular weight of 921.29 g/mol, XLogP of 10.96, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one is sourced from PubChem (CID 157186458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).