N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine

C16H25N3OS — CID 62448781

IUPACN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
SMILESc1sc(CNC2CC2)nc1CN1CCOC2CCCCC21
InChIInChI=1S/C16H25N3OS/c1-2-4-15-14(3-1)19(7-8-20-15)10-13-11-21-16(18-13)9-17-12-5-6-12/h11-12,14-15,17H,1-10H2
InChIKeyGQTZXRXIOSESCU-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.54
Rot. Bonds5

About N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine

N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine (PubChem CID 62448781) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
PubChem CID62448781
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
SMILESc1sc(CNC2CC2)nc1CN1CCOC2CCCCC21
InChIInChI=1S/C16H25N3OS/c1-2-4-15-14(3-1)19(7-8-20-15)10-13-11-21-16(18-13)9-17-12-5-6-12/h11-12,14-15,17H,1-10H2
InChIKeyGQTZXRXIOSESCU-UHFFFAOYSA-N
XLogP2.54
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine (CID 62448781) is N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine is c1sc(CNC2CC2)nc1CN1CCOC2CCCCC21.
What is the InChIKey of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is GQTZXRXIOSESCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-2-4-15-14(3-1)19(7-8-20-15)10-13-11-21-16(18-13)9-17-12-5-6-12/h11-12,14-15,17H,1-10H2.
What are the key properties of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine?
N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 307.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62448781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).