1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one

C22H31N5OS — CID 19881044

IUPAC1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one
SMILESCC1=CN(C)C2=C(CSC2)C(=O)C1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N5OS/c1-17-14-25(2)20-16-29-15-19(20)21(28)18(17)6-3-4-9-26-10-12-27(13-11-26)22-23-7-5-8-24-22/h5,7-8,14,18H,3-4,6,9-13,15-16H2,1-2H3
InChIKeyBENFBEAHYCPOGC-UHFFFAOYSA-N
MW413.59 g/mol
LogP2.80
Rot. Bonds6

About 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one

1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one (PubChem CID 19881044) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one.

Molecular Properties

Compound Name1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one
PubChem CID19881044
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one
SMILESCC1=CN(C)C2=C(CSC2)C(=O)C1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N5OS/c1-17-14-25(2)20-16-29-15-19(20)21(28)18(17)6-3-4-9-26-10-12-27(13-11-26)22-23-7-5-8-24-22/h5,7-8,14,18H,3-4,6,9-13,15-16H2,1-2H3
InChIKeyBENFBEAHYCPOGC-UHFFFAOYSA-N
XLogP2.80
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one
CID 14856172
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
CID 57319061
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156373
(1S,2S,6R,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride
CID 13422622
N,2-dimethyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]propanamide
CID 14622622
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one?
The IUPAC name of 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one (CID 19881044) is 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one.
What is the SMILES notation for 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one?
The canonical SMILES for 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one is CC1=CN(C)C2=C(CSC2)C(=O)C1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one?
The InChIKey is BENFBEAHYCPOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-17-14-25(2)20-16-29-15-19(20)21(28)18(17)6-3-4-9-26-10-12-27(13-11-26)22-23-7-5-8-24-22/h5,7-8,14,18H,3-4,6,9-13,15-16H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one?
1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one has a molecular weight of 413.59 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-6,8-dihydro-4H-thieno[3,4-b]azepin-5-one is sourced from PubChem (CID 19881044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).