1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one

C30H42N6OS — CID 46201755

IUPAC1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one
SMILESCC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(C(C)C)n3)CC2)c2ncccc2c1
InChIInChI=1S/C30H42N6OS/c1-21(2)24-17-23-7-5-8-32-29(23)27(18-24)35-12-6-11-34(15-16-35)26(25-20-38-30(33-25)22(3)4)19-28(37)36-13-9-31-10-14-36/h5,7-8,17-18,20-22,26,31H,6,9-16,19H2,1-4H3
InChIKeyVXSIOPCYYXXFCJ-UHFFFAOYSA-N
MW534.77 g/mol
LogP5.01
Rot. Bonds7

About 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one

1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one (PubChem CID 46201755) has the molecular formula C30H42N6OS and a molecular weight of 534.77 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one
PubChem CID46201755
Molecular FormulaC30H42N6OS
Molecular Weight534.77 g/mol
Exact Mass534.31
IUPAC Name1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one
SMILESCC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(C(C)C)n3)CC2)c2ncccc2c1
InChIInChI=1S/C30H42N6OS/c1-21(2)24-17-23-7-5-8-32-29(23)27(18-24)35-12-6-11-34(15-16-35)26(25-20-38-30(33-25)22(3)4)19-28(37)36-13-9-31-10-14-36/h5,7-8,17-18,20-22,26,31H,6,9-16,19H2,1-4H3
InChIKeyVXSIOPCYYXXFCJ-UHFFFAOYSA-N
XLogP5.01
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one (CID 46201755) is 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one is CC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(C(C)C)n3)CC2)c2ncccc2c1.
What is the InChIKey of 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one?
The InChIKey is VXSIOPCYYXXFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6OS/c1-21(2)24-17-23-7-5-8-32-29(23)27(18-24)35-12-6-11-34(15-16-35)26(25-20-38-30(33-25)22(3)4)19-28(37)36-13-9-31-10-14-36/h5,7-8,17-18,20-22,26,31H,6,9-16,19H2,1-4H3.
What are the key properties of 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one?
1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one has a molecular weight of 534.77 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 46201755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).