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

C18H21N3S2 — CID 138638571

IUPAC4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc3ccccc3s2)c(CN2CCCC2C)s1
InChIInChI=1S/C18H21N3S2/c1-12-6-5-9-21(12)11-16-17(20-18(19-2)23-16)15-10-13-7-3-4-8-14(13)22-15/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,19,20)
InChIKeyNTIOKGKTIQQZDS-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.05
Rot. Bonds4

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

4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 138638571) has the molecular formula C18H21N3S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID138638571
Molecular FormulaC18H21N3S2
Molecular Weight343.52 g/mol
Exact Mass343.12
IUPAC Name4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc3ccccc3s2)c(CN2CCCC2C)s1
InChIInChI=1S/C18H21N3S2/c1-12-6-5-9-21(12)11-16-17(20-18(19-2)23-16)15-10-13-7-3-4-8-14(13)22-15/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,19,20)
InChIKeyNTIOKGKTIQQZDS-UHFFFAOYSA-N
XLogP5.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (CID 138638571) is 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is CNc1nc(-c2cc3ccccc3s2)c(CN2CCCC2C)s1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is NTIOKGKTIQQZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S2/c1-12-6-5-9-21(12)11-16-17(20-18(19-2)23-16)15-10-13-7-3-4-8-14(13)22-15/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,19,20).
What are the key properties of 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 343.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 138638571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).