1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea

C17H29N5O3S — CID 46486050

IUPAC1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea
SMILESCCCCCC(C)NC(=O)NNC(=O)c1sc(N2CCOCC2)nc1C
InChIInChI=1S/C17H29N5O3S/c1-4-5-6-7-12(2)18-16(24)21-20-15(23)14-13(3)19-17(26-14)22-8-10-25-11-9-22/h12H,4-11H2,1-3H3,(H,20,23)(H2,18,21,24)
InChIKeyMIWCZOAQWMWYNO-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.20
Rot. Bonds7

About 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea

1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea (PubChem CID 46486050) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea
PubChem CID46486050
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea
SMILESCCCCCC(C)NC(=O)NNC(=O)c1sc(N2CCOCC2)nc1C
InChIInChI=1S/C17H29N5O3S/c1-4-5-6-7-12(2)18-16(24)21-20-15(23)14-13(3)19-17(26-14)22-8-10-25-11-9-22/h12H,4-11H2,1-3H3,(H,20,23)(H2,18,21,24)
InChIKeyMIWCZOAQWMWYNO-UHFFFAOYSA-N
XLogP2.20
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea?
The IUPAC name of 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea (CID 46486050) is 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea.
What is the SMILES notation for 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea?
The canonical SMILES for 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea is CCCCCC(C)NC(=O)NNC(=O)c1sc(N2CCOCC2)nc1C.
What is the InChIKey of 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea?
The InChIKey is MIWCZOAQWMWYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-4-5-6-7-12(2)18-16(24)21-20-15(23)14-13(3)19-17(26-14)22-8-10-25-11-9-22/h12H,4-11H2,1-3H3,(H,20,23)(H2,18,21,24).
What are the key properties of 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea?
1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea has a molecular weight of 383.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]urea is sourced from PubChem (CID 46486050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).