[3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone

C22H31N5O3S — CID 131651837

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
SMILESCC(C)CCN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C22H31N5O3S/c1-16(2)9-12-26-14-19-21(22(28)25-11-10-17(13-25)24(3)4)23-15-27(19)18-7-5-6-8-20(18)31(26,29)30/h5-8,15-17H,9-14H2,1-4H3
InChIKeyXIZGTPKCINPFMJ-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.20
Rot. Bonds5

About [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone

[3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone (PubChem CID 131651837) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
PubChem CID131651837
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
SMILESCC(C)CCN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C22H31N5O3S/c1-16(2)9-12-26-14-19-21(22(28)25-11-10-17(13-25)24(3)4)23-15-27(19)18-7-5-6-8-20(18)31(26,29)30/h5-8,15-17H,9-14H2,1-4H3
InChIKeyXIZGTPKCINPFMJ-UHFFFAOYSA-N
XLogP2.20
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone (CID 131651837) is [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone is CC(C)CCN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone?
The InChIKey is XIZGTPKCINPFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-16(2)9-12-26-14-19-21(22(28)25-11-10-17(13-25)24(3)4)23-15-27(19)18-7-5-6-8-20(18)31(26,29)30/h5-8,15-17H,9-14H2,1-4H3.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone has a molecular weight of 445.59 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone is sourced from PubChem (CID 131651837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).