N,N-dimethyl-6-oxo-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

C23H25N5O3S — CID 90431211

IUPACN,N-dimethyl-6-oxo-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
SMILESCN(C)C(=O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2
InChIInChI=1S/C23H25N5O3S/c1-28(2)23(30)16-6-7-19-17(12-16)26-21(29)18-14-32-22(27-18)15-8-10-25-20(13-15)24-9-4-3-5-11-31-19/h6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyPHLBMASPWPTIQO-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.13
Rot. Bonds1

About N,N-dimethyl-6-oxo-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

N,N-dimethyl-6-oxo-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 90431211) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N,N-dimethyl-6-oxo-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 NameN,N-dimethyl-6-oxo-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 CID90431211
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN,N-dimethyl-6-oxo-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
SMILESCN(C)C(=O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2
InChIInChI=1S/C23H25N5O3S/c1-28(2)23(30)16-6-7-19-17(12-16)26-21(29)18-14-32-22(27-18)15-8-10-25-20(13-15)24-9-4-3-5-11-31-19/h6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyPHLBMASPWPTIQO-UHFFFAOYSA-N
XLogP4.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-6-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-oxo-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 N,N-dimethyl-6-oxo-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 90431211) is N,N-dimethyl-6-oxo-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 N,N-dimethyl-6-oxo-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 N,N-dimethyl-6-oxo-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 CN(C)C(=O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2.
What is the InChIKey of N,N-dimethyl-6-oxo-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 PHLBMASPWPTIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-28(2)23(30)16-6-7-19-17(12-16)26-21(29)18-14-32-22(27-18)15-8-10-25-20(13-15)24-9-4-3-5-11-31-19/h6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,24,25)(H,26,29).
What are the key properties of N,N-dimethyl-6-oxo-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?
N,N-dimethyl-6-oxo-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 451.55 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-oxo-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 90431211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).