5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine

C12H21N3OS — CID 79771866

IUPAC5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(CN2CCCOCC2)s1
InChIInChI=1S/C12H21N3OS/c1-2-4-13-12-14-9-11(17-12)10-15-5-3-7-16-8-6-15/h9H,2-8,10H2,1H3,(H,13,14)
InChIKeyPEGLRHWBUWSPPA-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.19
Rot. Bonds5

About 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine

5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine (PubChem CID 79771866) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine
PubChem CID79771866
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(CN2CCCOCC2)s1
InChIInChI=1S/C12H21N3OS/c1-2-4-13-12-14-9-11(17-12)10-15-5-3-7-16-8-6-15/h9H,2-8,10H2,1H3,(H,13,14)
InChIKeyPEGLRHWBUWSPPA-UHFFFAOYSA-N
XLogP2.19
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine (CID 79771866) is 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(CN2CCCOCC2)s1.
What is the InChIKey of 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine?
The InChIKey is PEGLRHWBUWSPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-2-4-13-12-14-9-11(17-12)10-15-5-3-7-16-8-6-15/h9H,2-8,10H2,1H3,(H,13,14).
What are the key properties of 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine?
5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine has a molecular weight of 255.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79771866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).