(4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone

C20H27N5OS — CID 53145718

IUPAC(4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCC(C)N1CCN(C(=O)c2csc(-c3ccc(N4CCCC4)nc3)n2)CC1
InChIInChI=1S/C20H27N5OS/c1-15(2)23-9-11-25(12-10-23)20(26)17-14-27-19(22-17)16-5-6-18(21-13-16)24-7-3-4-8-24/h5-6,13-15H,3-4,7-12H2,1-2H3
InChIKeyCDHNMEHMVXXYKB-UHFFFAOYSA-N
MW385.54 g/mol
LogP2.97
Rot. Bonds4

About (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone

(4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone (PubChem CID 53145718) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
PubChem CID53145718
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name(4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCC(C)N1CCN(C(=O)c2csc(-c3ccc(N4CCCC4)nc3)n2)CC1
InChIInChI=1S/C20H27N5OS/c1-15(2)23-9-11-25(12-10-23)20(26)17-14-27-19(22-17)16-5-6-18(21-13-16)24-7-3-4-8-24/h5-6,13-15H,3-4,7-12H2,1-2H3
InChIKeyCDHNMEHMVXXYKB-UHFFFAOYSA-N
XLogP2.97
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone (CID 53145718) is (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone is CC(C)N1CCN(C(=O)c2csc(-c3ccc(N4CCCC4)nc3)n2)CC1.
What is the InChIKey of (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is CDHNMEHMVXXYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-15(2)23-9-11-25(12-10-23)20(26)17-14-27-19(22-17)16-5-6-18(21-13-16)24-7-3-4-8-24/h5-6,13-15H,3-4,7-12H2,1-2H3.
What are the key properties of (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
(4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 385.54 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 53145718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).