(6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one

C21H22BrN3O2S — CID 145461432

IUPAC(6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one
SMILESC=C1N[C@](C)(c2cc(Br)cs2)C(c2ccc(N3CCCC3=O)cc2)C(=O)N1C
InChIInChI=1S/C21H22BrN3O2S/c1-13-23-21(2,17-11-15(22)12-28-17)19(20(27)24(13)3)14-6-8-16(9-7-14)25-10-4-5-18(25)26/h6-9,11-12,19,23H,1,4-5,10H2,2-3H3/t19?,21-/m1/s1
InChIKeyPEWQSERGCJCLLO-VGAJERRHSA-N
MW460.40 g/mol
LogP4.17
Rot. Bonds3

About (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one

(6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one (PubChem CID 145461432) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name(6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one
PubChem CID145461432
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name(6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one
SMILESC=C1N[C@](C)(c2cc(Br)cs2)C(c2ccc(N3CCCC3=O)cc2)C(=O)N1C
InChIInChI=1S/C21H22BrN3O2S/c1-13-23-21(2,17-11-15(22)12-28-17)19(20(27)24(13)3)14-6-8-16(9-7-14)25-10-4-5-18(25)26/h6-9,11-12,19,23H,1,4-5,10H2,2-3H3/t19?,21-/m1/s1
InChIKeyPEWQSERGCJCLLO-VGAJERRHSA-N
XLogP4.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one?
The IUPAC name of (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one (CID 145461432) is (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one.
What is the SMILES notation for (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one?
The canonical SMILES for (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one is C=C1N[C@](C)(c2cc(Br)cs2)C(c2ccc(N3CCCC3=O)cc2)C(=O)N1C.
What is the InChIKey of (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one?
The InChIKey is PEWQSERGCJCLLO-VGAJERRHSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-13-23-21(2,17-11-15(22)12-28-17)19(20(27)24(13)3)14-6-8-16(9-7-14)25-10-4-5-18(25)26/h6-9,11-12,19,23H,1,4-5,10H2,2-3H3/t19?,21-/m1/s1.
What are the key properties of (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one?
(6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one has a molecular weight of 460.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-diazinan-4-one is sourced from PubChem (CID 145461432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).