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

C16H25N3S — CID 79108454

IUPACN-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCc1nc(Cn2ccc(C(CCC)NC)c2)cs1
InChIInChI=1S/C16H25N3S/c1-4-6-15(17-3)13-8-9-19(10-13)11-14-12-20-16(18-14)7-5-2/h8-10,12,15,17H,4-7,11H2,1-3H3
InChIKeyYZAHXFQRMOWSEV-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.01
Rot. Bonds8

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

N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108454) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108454
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCc1nc(Cn2ccc(C(CCC)NC)c2)cs1
InChIInChI=1S/C16H25N3S/c1-4-6-15(17-3)13-8-9-19(10-13)11-14-12-20-16(18-14)7-5-2/h8-10,12,15,17H,4-7,11H2,1-3H3
InChIKeyYZAHXFQRMOWSEV-UHFFFAOYSA-N
XLogP4.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine (CID 79108454) is N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine is CCCc1nc(Cn2ccc(C(CCC)NC)c2)cs1.
What is the InChIKey of N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is YZAHXFQRMOWSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-4-6-15(17-3)13-8-9-19(10-13)11-14-12-20-16(18-14)7-5-2/h8-10,12,15,17H,4-7,11H2,1-3H3.
What are the key properties of N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine?
N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).