(4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone

C22H32N4OS — CID 59337893

IUPAC(4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCCCN1CCCN(C(=O)c2sc(-c3cccc(N(C)C)c3)nc2C)CC1
InChIInChI=1S/C22H32N4OS/c1-5-6-11-25-12-8-13-26(15-14-25)22(27)20-17(2)23-21(28-20)18-9-7-10-19(16-18)24(3)4/h7,9-10,16H,5-6,8,11-15H2,1-4H3
InChIKeyHKTDDDZZYMBRGN-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.13
Rot. Bonds6

About (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone

(4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 59337893) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID59337893
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name(4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCCCN1CCCN(C(=O)c2sc(-c3cccc(N(C)C)c3)nc2C)CC1
InChIInChI=1S/C22H32N4OS/c1-5-6-11-25-12-8-13-26(15-14-25)22(27)20-17(2)23-21(28-20)18-9-7-10-19(16-18)24(3)4/h7,9-10,16H,5-6,8,11-15H2,1-4H3
InChIKeyHKTDDDZZYMBRGN-UHFFFAOYSA-N
XLogP4.13
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone (CID 59337893) is (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone is CCCCN1CCCN(C(=O)c2sc(-c3cccc(N(C)C)c3)nc2C)CC1.
What is the InChIKey of (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is HKTDDDZZYMBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-5-6-11-25-12-8-13-26(15-14-25)22(27)20-17(2)23-21(28-20)18-9-7-10-19(16-18)24(3)4/h7,9-10,16H,5-6,8,11-15H2,1-4H3.
What are the key properties of (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone?
(4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 400.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 59337893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).