N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine

C16H22N2OS2 — CID 99934029

IUPACN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine
SMILESCc1nc(CN(C)Cc2ccc([C@@H]3CCCCO3)s2)cs1
InChIInChI=1S/C16H22N2OS2/c1-12-17-13(11-20-12)9-18(2)10-14-6-7-16(21-14)15-5-3-4-8-19-15/h6-7,11,15H,3-5,8-10H2,1-2H3/t15-/m0/s1
InChIKeyKEOLKWQEUAOEIK-HNNXBMFYSA-N
MW322.50 g/mol
LogP4.39
Rot. Bonds5

About N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine

N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine (PubChem CID 99934029) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine
PubChem CID99934029
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC NameN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine
SMILESCc1nc(CN(C)Cc2ccc([C@@H]3CCCCO3)s2)cs1
InChIInChI=1S/C16H22N2OS2/c1-12-17-13(11-20-12)9-18(2)10-14-6-7-16(21-14)15-5-3-4-8-19-15/h6-7,11,15H,3-5,8-10H2,1-2H3/t15-/m0/s1
InChIKeyKEOLKWQEUAOEIK-HNNXBMFYSA-N
XLogP4.39
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine?
The IUPAC name of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine (CID 99934029) is N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine.
What is the SMILES notation for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine?
The canonical SMILES for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine is Cc1nc(CN(C)Cc2ccc([C@@H]3CCCCO3)s2)cs1.
What is the InChIKey of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine?
The InChIKey is KEOLKWQEUAOEIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-12-17-13(11-20-12)9-18(2)10-14-6-7-16(21-14)15-5-3-4-8-19-15/h6-7,11,15H,3-5,8-10H2,1-2H3/t15-/m0/s1.
What are the key properties of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine?
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine has a molecular weight of 322.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[5-[(2S)-oxan-2-yl]thiophen-2-yl]methanamine is sourced from PubChem (CID 99934029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).