N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide

C13H21N5O2S — CID 116670971

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide
SMILESCNc1nc(N)c(C(=O)NCC2CN3CCCC3CO2)s1
InChIInChI=1S/C13H21N5O2S/c1-15-13-17-11(14)10(21-13)12(19)16-5-9-6-18-4-2-3-8(18)7-20-9/h8-9H,2-7,14H2,1H3,(H,15,17)(H,16,19)
InChIKeyPLYUAOJJQDXENB-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.36
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide (PubChem CID 116670971) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide
PubChem CID116670971
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide
SMILESCNc1nc(N)c(C(=O)NCC2CN3CCCC3CO2)s1
InChIInChI=1S/C13H21N5O2S/c1-15-13-17-11(14)10(21-13)12(19)16-5-9-6-18-4-2-3-8(18)7-20-9/h8-9H,2-7,14H2,1H3,(H,15,17)(H,16,19)
InChIKeyPLYUAOJJQDXENB-UHFFFAOYSA-N
XLogP0.36
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-aminopyridazine-3-carboxamide
CID 79072183
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-1-methylpyrazole-5-carboxamide
CID 79079132
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
CID 79071043
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79963945
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-5-bromopyridine-3-carboxamide
CID 79071244
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-1-ethylpyrazole-5-carboxamide
CID 79079438
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyridine-4-carboxamide
CID 49097696
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116666452
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-aminobutanamide
CID 79082754
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-tert-butylbenzamide
CID 94890632
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethylbenzamide
CID 94822361

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide (CID 116670971) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide is CNc1nc(N)c(C(=O)NCC2CN3CCCC3CO2)s1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is PLYUAOJJQDXENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-15-13-17-11(14)10(21-13)12(19)16-5-9-6-18-4-2-3-8(18)7-20-9/h8-9H,2-7,14H2,1H3,(H,15,17)(H,16,19).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-(methylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116670971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).