2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide

C25H30N8O4S — CID 118641109

IUPAC2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide
SMILESNC(=O)CN1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1
InChIInChI=1S/C25H30N8O4S/c26-21(34)14-32-8-1-2-17-12-16(3-6-27-17)25-30-20(15-38-25)23(35)29-19-13-33(18-4-10-37-11-5-18)31-22(19)24(36)28-7-9-32/h3,6,12-13,15,18H,1-2,4-5,7-11,14H2,(H2,26,34)(H,28,36)(H,29,35)
InChIKeyLDHGXHVOUPVFQX-UHFFFAOYSA-N
MW538.63 g/mol
LogP1.47
Rot. Bonds3

About 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide

2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide (PubChem CID 118641109) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide.

Molecular Properties

Compound Name2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide
PubChem CID118641109
Molecular FormulaC25H30N8O4S
Molecular Weight538.63 g/mol
Exact Mass538.21
IUPAC Name2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide
SMILESNC(=O)CN1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1
InChIInChI=1S/C25H30N8O4S/c26-21(34)14-32-8-1-2-17-12-16(3-6-27-17)25-30-20(15-38-25)23(35)29-19-13-33(18-4-10-37-11-5-18)31-22(19)24(36)28-7-9-32/h3,6,12-13,15,18H,1-2,4-5,7-11,14H2,(H2,26,34)(H,28,36)(H,29,35)
InChIKeyLDHGXHVOUPVFQX-UHFFFAOYSA-N
XLogP1.47
TPSA157.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide?
The IUPAC name of 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide (CID 118641109) is 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide.
What is the SMILES notation for 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide?
The canonical SMILES for 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide is NC(=O)CN1CCCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCC1.
What is the InChIKey of 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide?
The InChIKey is LDHGXHVOUPVFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4S/c26-21(34)14-32-8-1-2-17-12-16(3-6-27-17)25-30-20(15-38-25)23(35)29-19-13-33(18-4-10-37-11-5-18)31-22(19)24(36)28-7-9-32/h3,6,12-13,15,18H,1-2,4-5,7-11,14H2,(H2,26,34)(H,28,36)(H,29,35).
What are the key properties of 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide?
2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide has a molecular weight of 538.63 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]acetamide is sourced from PubChem (CID 118641109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).