N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C13H23N3S2 — CID 62767244

IUPACN-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCCSCC2)nc1C
InChIInChI=1S/C13H23N3S2/c1-3-5-14-10-12-11(2)15-13(18-12)16-6-4-8-17-9-7-16/h14H,3-10H2,1-2H3
InChIKeyAVOBEQDTTVQUNC-UHFFFAOYSA-N
MW285.48 g/mol
LogP2.89
Rot. Bonds5

About N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 62767244) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID62767244
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC NameN-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCCSCC2)nc1C
InChIInChI=1S/C13H23N3S2/c1-3-5-14-10-12-11(2)15-13(18-12)16-6-4-8-17-9-7-16/h14H,3-10H2,1-2H3
InChIKeyAVOBEQDTTVQUNC-UHFFFAOYSA-N
XLogP2.89
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[2-(azocan-1-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 55117264
N-methyl-1-[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methanamine
CID 62769315
[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methanol
CID 62779519
N-methyl-1-(4-methyl-2-thiomorpholin-4-yl-1,3-thiazol-5-yl)methanamine
CID 62766044
2-methyl-N-[(4-methyl-2-thiomorpholin-4-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 62766049
N-[(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]ethanamine
CID 46785724
N-[[2-(4-ethylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82427959
N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 61419465
N-[[2-(azocan-1-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 63915972
N-[[4-(methoxymethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366314
N-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 63026386
N-[[4-methyl-2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 62766055

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 62767244) is N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(N2CCCSCC2)nc1C.
What is the InChIKey of N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is AVOBEQDTTVQUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-3-5-14-10-12-11(2)15-13(18-12)16-6-4-8-17-9-7-16/h14H,3-10H2,1-2H3.
What are the key properties of N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 285.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62767244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).