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

C19H33N4O3S+ — CID 7482410

IUPACN-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide
SMILESCc1nc(NC(=O)CN(CCC[NH+]2CCOCC2)C(=O)CC(C)C)sc1C
InChIInChI=1S/C19H32N4O3S/c1-14(2)12-18(25)23(7-5-6-22-8-10-26-11-9-22)13-17(24)21-19-20-15(3)16(4)27-19/h14H,5-13H2,1-4H3,(H,20,21,24)/p+1
InChIKeyPYPMRGWUQHTKAY-UHFFFAOYSA-O
MW397.57 g/mol
LogP0.88
Rot. Bonds9

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

N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide (PubChem CID 7482410) has the molecular formula C19H33N4O3S+ and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide
PubChem CID7482410
Molecular FormulaC19H33N4O3S+
Molecular Weight397.57 g/mol
Exact Mass397.23
IUPAC NameN-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide
SMILESCc1nc(NC(=O)CN(CCC[NH+]2CCOCC2)C(=O)CC(C)C)sc1C
InChIInChI=1S/C19H32N4O3S/c1-14(2)12-18(25)23(7-5-6-22-8-10-26-11-9-22)13-17(24)21-19-20-15(3)16(4)27-19/h14H,5-13H2,1-4H3,(H,20,21,24)/p+1
InChIKeyPYPMRGWUQHTKAY-UHFFFAOYSA-O
XLogP0.88
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide?
The IUPAC name of N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide (CID 7482410) is N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide is Cc1nc(NC(=O)CN(CCC[NH+]2CCOCC2)C(=O)CC(C)C)sc1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide?
The InChIKey is PYPMRGWUQHTKAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H32N4O3S/c1-14(2)12-18(25)23(7-5-6-22-8-10-26-11-9-22)13-17(24)21-19-20-15(3)16(4)27-19/h14H,5-13H2,1-4H3,(H,20,21,24)/p+1.
What are the key properties of N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide?
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide has a molecular weight of 397.57 g/mol, XLogP of 0.88, 9 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]-3-methyl-N-(3-morpholin-4-ium-4-ylpropyl)butanamide is sourced from PubChem (CID 7482410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).