6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide

C47H71N15O5S — CID 87114519

IUPAC6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide
SMILESCCNc1nc(CCCCCCNC(=O)NCc2ccc(N)nc2)ccc1C(=O)NC.CCNc1nc(CCCCNC(=O)NCc2ccc(N)nc2)ccc1C(=O)NCCN1CCS(=O)CC1
InChIInChI=1S/C25H38N8O3S.C22H33N7O2/c1-2-27-23-21(24(34)28-11-12-33-13-15-37(36)16-14-33)8-7-20(32-23)5-3-4-10-29-25(35)31-18-19-6-9-22(26)30-17-19;1-3-25-20-18(21(30)24-2)11-10-17(29-20)8-6-4-5-7-13-26-22(31)28-15-16-9-12-19(23)27-14-16/h6-9,17H,2-5,10-16,18H2,1H3,(H2,26,30)(H,27,32)(H,28,34)(H2,29,31,35);9-12,14H,3-8,13,15H2,1-2H3,(H2,23,27)(H,24,30)(H,25,29)(H2,26,28,31)
InChIKeyWPFRYJVAYVWRHQ-UHFFFAOYSA-N
MW958.25 g/mol
LogP3.56
Rot. Bonds25

About 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide

6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide (PubChem CID 87114519) has the molecular formula C47H71N15O5S and a molecular weight of 958.25 g/mol. Its IUPAC name is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide
PubChem CID87114519
Molecular FormulaC47H71N15O5S
Molecular Weight958.25 g/mol
Exact Mass957.55
IUPAC Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide
SMILESCCNc1nc(CCCCCCNC(=O)NCc2ccc(N)nc2)ccc1C(=O)NC.CCNc1nc(CCCCNC(=O)NCc2ccc(N)nc2)ccc1C(=O)NCCN1CCS(=O)CC1
InChIInChI=1S/C25H38N8O3S.C22H33N7O2/c1-2-27-23-21(24(34)28-11-12-33-13-15-37(36)16-14-33)8-7-20(32-23)5-3-4-10-29-25(35)31-18-19-6-9-22(26)30-17-19;1-3-25-20-18(21(30)24-2)11-10-17(29-20)8-6-4-5-7-13-26-22(31)28-15-16-9-12-19(23)27-14-16/h6-9,17H,2-5,10-16,18H2,1H3,(H2,26,30)(H,27,32)(H,28,34)(H2,29,31,35);9-12,14H,3-8,13,15H2,1-2H3,(H2,23,27)(H,24,30)(H,25,29)(H2,26,28,31)
InChIKeyWPFRYJVAYVWRHQ-UHFFFAOYSA-N
XLogP3.56
TPSA288.43 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.25
LogP ≤ 53.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

CID 66836474
CID 66836474
CID 117667213
CID 117667213
CID 119098945
CID 119098945
CID 119099019
CID 119099019
CID 126472480
CID 126472480
CID 499738
CID 499738
CID 46917091
CID 46917091
CID 126474596
CID 126474596
CID 172271939
CID 172271939
CID 53149744
CID 53149744
CID 53180628
CID 53180628
CID 53180797
CID 53180797

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide (CID 87114519) is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide is CCNc1nc(CCCCCCNC(=O)NCc2ccc(N)nc2)ccc1C(=O)NC.CCNc1nc(CCCCNC(=O)NCc2ccc(N)nc2)ccc1C(=O)NCCN1CCS(=O)CC1.
What is the InChIKey of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide?
The InChIKey is WPFRYJVAYVWRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O3S.C22H33N7O2/c1-2-27-23-21(24(34)28-11-12-33-13-15-37(36)16-14-33)8-7-20(32-23)5-3-4-10-29-25(35)31-18-19-6-9-22(26)30-17-19;1-3-25-20-18(21(30)24-2)11-10-17(29-20)8-6-4-5-7-13-26-22(31)28-15-16-9-12-19(23)27-14-16/h6-9,17H,2-5,10-16,18H2,1H3,(H2,26,30)(H,27,32)(H,28,34)(H2,29,31,35);9-12,14H,3-8,13,15H2,1-2H3,(H2,23,27)(H,24,30)(H,25,29)(H2,26,28,31).
What are the key properties of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide?
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide has a molecular weight of 958.25 g/mol, XLogP of 3.56, 25 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide;6-[6-[(6-amino-3-pyridinyl)methylcarbamoylamino]hexyl]-2-(ethylamino)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 87114519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).