6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide

C28H34N6O3S — CID 86299376

IUPAC6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide
SMILESO=C(NCCN1CCCCC1)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2
InChIInChI=1S/C28H34N6O3S/c35-26(31-12-15-34-13-4-2-5-14-34)20-7-8-24-22(17-20)32-27(36)23-19-38-28(33-23)21-9-11-30-25(18-21)29-10-3-1-6-16-37-24/h7-9,11,17-19H,1-6,10,12-16H2,(H,29,30)(H,31,35)(H,32,36)
InChIKeyJVMUSZKFLRWONK-UHFFFAOYSA-N
MW534.69 g/mol
LogP4.65
Rot. Bonds4

About 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide

6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide (PubChem CID 86299376) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide
PubChem CID86299376
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide
SMILESO=C(NCCN1CCCCC1)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2
InChIInChI=1S/C28H34N6O3S/c35-26(31-12-15-34-13-4-2-5-14-34)20-7-8-24-22(17-20)32-27(36)23-19-38-28(33-23)21-9-11-30-25(18-21)29-10-3-1-6-16-37-24/h7-9,11,17-19H,1-6,10,12-16H2,(H,29,30)(H,31,35)(H,32,36)
InChIKeyJVMUSZKFLRWONK-UHFFFAOYSA-N
XLogP4.65
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide?
The IUPAC name of 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide (CID 86299376) is 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide.
What is the SMILES notation for 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide?
The canonical SMILES for 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide is O=C(NCCN1CCCCC1)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2.
What is the InChIKey of 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide?
The InChIKey is JVMUSZKFLRWONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c35-26(31-12-15-34-13-4-2-5-14-34)20-7-8-24-22(17-20)32-27(36)23-19-38-28(33-23)21-9-11-30-25(18-21)29-10-3-1-6-16-37-24/h7-9,11,17-19H,1-6,10,12-16H2,(H,29,30)(H,31,35)(H,32,36).
What are the key properties of 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide?
6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(2-piperidin-1-ylethyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide is sourced from PubChem (CID 86299376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).