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

C16H25N3S — CID 79096969

IUPACN,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine
SMILESCNC(c1ccn(Cc2csc(C(C)C)n2)c1)C(C)C
InChIInChI=1S/C16H25N3S/c1-11(2)15(17-5)13-6-7-19(8-13)9-14-10-20-16(18-14)12(3)4/h6-8,10-12,15,17H,9H2,1-5H3
InChIKeyGFHNNHUKXRWVFN-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.03
Rot. Bonds6

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

N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79096969) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine
PubChem CID79096969
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine
SMILESCNC(c1ccn(Cc2csc(C(C)C)n2)c1)C(C)C
InChIInChI=1S/C16H25N3S/c1-11(2)15(17-5)13-6-7-19(8-13)9-14-10-20-16(18-14)12(3)4/h6-8,10-12,15,17H,9H2,1-5H3
InChIKeyGFHNNHUKXRWVFN-UHFFFAOYSA-N
XLogP4.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine?
The IUPAC name of N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine (CID 79096969) is N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine is CNC(c1ccn(Cc2csc(C(C)C)n2)c1)C(C)C.
What is the InChIKey of N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is GFHNNHUKXRWVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-11(2)15(17-5)13-6-7-19(8-13)9-14-10-20-16(18-14)12(3)4/h6-8,10-12,15,17H,9H2,1-5H3.
What are the key properties of N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine?
N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79096969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).