4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

C19H28N6S — CID 66902865

IUPAC4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(NC2CCN(Cc3nccs3)CC2)n1
InChIInChI=1S/C19H28N6S/c1-2-4-11-25(10-3-1)17-5-8-21-19(23-17)22-16-6-12-24(13-7-16)15-18-20-9-14-26-18/h5,8-9,14,16H,1-4,6-7,10-13,15H2,(H,21,22,23)
InChIKeyWAYKUNOYZCYEJC-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.39
Rot. Bonds5

About 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine (PubChem CID 66902865) has the molecular formula C19H28N6S and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
PubChem CID66902865
Molecular FormulaC19H28N6S
Molecular Weight372.54 g/mol
Exact Mass372.21
IUPAC Name4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(NC2CCN(Cc3nccs3)CC2)n1
InChIInChI=1S/C19H28N6S/c1-2-4-11-25(10-3-1)17-5-8-21-19(23-17)22-16-6-12-24(13-7-16)15-18-20-9-14-26-18/h5,8-9,14,16H,1-4,6-7,10-13,15H2,(H,21,22,23)
InChIKeyWAYKUNOYZCYEJC-UHFFFAOYSA-N
XLogP3.39
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine (CID 66902865) is 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine is c1cc(N2CCCCCC2)nc(NC2CCN(Cc3nccs3)CC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is WAYKUNOYZCYEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6S/c1-2-4-11-25(10-3-1)17-5-8-21-19(23-17)22-16-6-12-24(13-7-16)15-18-20-9-14-26-18/h5,8-9,14,16H,1-4,6-7,10-13,15H2,(H,21,22,23).
What are the key properties of 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 372.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 66902865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).