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

C13H17N3S — CID 66403179

IUPACN-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
SMILESCc1nc(Cn2cccc2CNC2CC2)cs1
InChIInChI=1S/C13H17N3S/c1-10-15-12(9-17-10)8-16-6-2-3-13(16)7-14-11-4-5-11/h2-3,6,9,11,14H,4-5,7-8H2,1H3
InChIKeyVNKJFLBGONVSIE-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.55
Rot. Bonds5

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

N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine (PubChem CID 66403179) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
PubChem CID66403179
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
SMILESCc1nc(Cn2cccc2CNC2CC2)cs1
InChIInChI=1S/C13H17N3S/c1-10-15-12(9-17-10)8-16-6-2-3-13(16)7-14-11-4-5-11/h2-3,6,9,11,14H,4-5,7-8H2,1H3
InChIKeyVNKJFLBGONVSIE-UHFFFAOYSA-N
XLogP2.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine (CID 66403179) is N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine is Cc1nc(Cn2cccc2CNC2CC2)cs1.
What is the InChIKey of N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine?
The InChIKey is VNKJFLBGONVSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-15-12(9-17-10)8-16-6-2-3-13(16)7-14-11-4-5-11/h2-3,6,9,11,14H,4-5,7-8H2,1H3.
What are the key properties of N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine?
N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine has a molecular weight of 247.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66403179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).