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

C15H23N3S — CID 66404727

IUPACN-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2csc(C(C)C)n2)c1
InChIInChI=1S/C15H23N3S/c1-4-6-16-8-13-5-7-18(9-13)10-14-11-19-15(17-14)12(2)3/h5,7,9,11-12,16H,4,6,8,10H2,1-3H3
InChIKeySRCUFWUHFKNBHT-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.62
Rot. Bonds7

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

N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66404727) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66404727
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC NameN-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2csc(C(C)C)n2)c1
InChIInChI=1S/C15H23N3S/c1-4-6-16-8-13-5-7-18(9-13)10-14-11-19-15(17-14)12(2)3/h5,7,9,11-12,16H,4,6,8,10H2,1-3H3
InChIKeySRCUFWUHFKNBHT-UHFFFAOYSA-N
XLogP3.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 66404727) is N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2csc(C(C)C)n2)c1.
What is the InChIKey of N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is SRCUFWUHFKNBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-4-6-16-8-13-5-7-18(9-13)10-14-11-19-15(17-14)12(2)3/h5,7,9,11-12,16H,4,6,8,10H2,1-3H3.
What are the key properties of N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 277.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66404727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).