N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide

C21H37N4O3S+ — CID 7271312

IUPACN-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide
SMILESCCCCCCC(=O)N(CCC[NH+]1CCOCC1)CC(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C21H36N4O3S/c1-4-5-6-7-9-20(27)25(11-8-10-24-12-14-28-15-13-24)16-19(26)23-21-22-17(2)18(3)29-21/h4-16H2,1-3H3,(H,22,23,26)/p+1
InChIKeyAMQYWAIYCOIVEO-UHFFFAOYSA-O
MW425.62 g/mol
LogP1.80
Rot. Bonds12

About N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide

N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide (PubChem CID 7271312) has the molecular formula C21H37N4O3S+ and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide
PubChem CID7271312
Molecular FormulaC21H37N4O3S+
Molecular Weight425.62 g/mol
Exact Mass425.26
IUPAC NameN-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide
SMILESCCCCCCC(=O)N(CCC[NH+]1CCOCC1)CC(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C21H36N4O3S/c1-4-5-6-7-9-20(27)25(11-8-10-24-12-14-28-15-13-24)16-19(26)23-21-22-17(2)18(3)29-21/h4-16H2,1-3H3,(H,22,23,26)/p+1
InChIKeyAMQYWAIYCOIVEO-UHFFFAOYSA-O
XLogP1.80
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide?
The IUPAC name of N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide (CID 7271312) is N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide is CCCCCCC(=O)N(CCC[NH+]1CCOCC1)CC(=O)Nc1nc(C)c(C)s1.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide?
The InChIKey is AMQYWAIYCOIVEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H36N4O3S/c1-4-5-6-7-9-20(27)25(11-8-10-24-12-14-28-15-13-24)16-19(26)23-21-22-17(2)18(3)29-21/h4-16H2,1-3H3,(H,22,23,26)/p+1.
What are the key properties of N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide?
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide has a molecular weight of 425.62 g/mol, XLogP of 1.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)heptanamide is sourced from PubChem (CID 7271312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).